4-[[3-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-2-methyl-4-oxobutanoic acid;4-[[3-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid;1-[3-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]-3-methylpyrrolidine-2,5-dione;1-[3-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]-3-methylpyrrolidine-2,5-dione;4-[[3-[[3-[[[4-[[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazine-1-carbonyl]oxymethyl]phenyl]-[(3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]methyl]amino]-2-methyl-3-oxopropyl]amino]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid;carbon dioxide

C182H256N42O34 — CID 157162720

IUPAC4-[[3-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-2-methyl-4-oxobutanoic acid;4-[[3-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid;1-[3-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]-3-methylpyrrolidine-2,5-dione;1-[3-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]-3-methylpyrrolidine-2,5-dione;4-[[3-[[3-[[[4-[[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazine-1-carbonyl]oxymethyl]phenyl]-[(3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]methyl]amino]-2-methyl-3-oxopropyl]amino]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid;carbon dioxide
SMILESCCCCCNc1nc(N)nc2ccn(Cc3cc(CN4CCN(C(=O)CCN5C(=O)CC(C)C5=O)CC4)ccc3OC)c12.CCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(C(=O)OCc5ccc(C(NC(=O)C(C)CNC(=O)CCNC(=O)C(C)CC(=O)O)C6OC[C@@H](O)[C@@H](O)[C@H]6O)cc5)CC4)cc3C)c12.CCCC[C@@H](CO)Nc1nc(N)nc2ccn(Cc3cc(CN4CCN(C(=O)CCN5C(=O)CC(C)C5=O)CC4)ccc3OC)c12.CCCC[C@@H](CO)Nc1nc(N)nc2ccn(Cc3cc(CN4CCN(C(=O)CCNC(=O)C(C)CC(=O)O)CC4)ccc3OC)c12.CCCC[C@@H](CO)Nc1nc(N)nc2ccn(Cc3cc(CN4CCN(C(=O)CCNC(=O)CC(C)C(=O)O)CC4)ccc3OC)c12.O=C=O
InChIInChI=1S/C50H70N10O11.2C33H48N8O6.C33H46N8O5.C32H44N8O4.CO2/c1-5-6-7-16-52-46-42-37(55-49(51)57-46)15-18-60(42)27-36-13-10-34(23-30(36)2)26-58-19-21-59(22-20-58)50(69)71-28-33-8-11-35(12-9-33)41(45-44(66)43(65)38(61)29-70-45)56-48(68)32(4)25-54-39(62)14-17-53-47(67)31(3)24-40(63)64;1-4-5-6-25(21-42)36-31-30-26(37-33(34)38-31)10-12-41(30)20-24-18-23(7-8-27(24)47-3)19-39-13-15-40(16-14-39)29(44)9-11-35-28(43)17-22(2)32(45)46;1-4-5-6-25(21-42)36-31-30-26(37-33(34)38-31)10-12-41(30)20-24-18-23(7-8-27(24)47-3)19-39-13-15-40(16-14-39)28(43)9-11-35-32(46)22(2)17-29(44)45;1-4-5-6-25(21-42)35-31-30-26(36-33(34)37-31)9-11-40(30)20-24-18-23(7-8-27(24)46-3)19-38-13-15-39(16-14-38)28(43)10-12-41-29(44)17-22(2)32(41)45;1-4-5-6-11-34-30-29-25(35-32(33)36-30)9-12-39(29)21-24-19-23(7-8-26(24)44-3)20-37-14-16-38(17-15-37)27(41)10-13-40-28(42)18-22(2)31(40)43;2-1-3/h8-13,15,18,23,31-32,38,41,43-45,61,65-66H,5-7,14,16-17,19-22,24-29H2,1-4H3,(H,53,67)(H,54,62)(H,56,68)(H,63,64)(H3,51,52,55,57);7-8,10,12,18,22,25,42H,4-6,9,11,13-17,19-21H2,1-3H3,(H,35,43)(H,45,46)(H3,34,36,37,38);7-8,10,12,18,22,25,42H,4-6,9,11,13-17,19-21H2,1-3H3,(H,35,46)(H,44,45)(H3,34,36,37,38);7-9,11,18,22,25,42H,4-6,10,12-17,19-21H2,1-3H3,(H3,34,35,36,37);7-9,12,19,22H,4-6,10-11,13-18,20-21H2,1-3H3,(H3,33,34,35,36);/t31?,32?,38-,41?,43-,44-,45?;3*22?,25-;;/m1000../s1
InChIKeyAMOCSWPLNDTEOW-AEHSHENKSA-N
MW3576.31 g/mol
LogP12.01
Rot. Bonds84

About 4-[[3-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-2-methyl-4-oxobutanoic acid;4-[[3-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid;1-[3-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]-3-methylpyrrolidine-2,5-dione;1-[3-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]-3-methylpyrrolidine-2,5-dione;4-[[3-[[3-[[[4-[[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazine-1-carbonyl]oxymethyl]phenyl]-[(3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]methyl]amino]-2-methyl-3-oxopropyl]amino]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid;carbon dioxide

4-[[3-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-2-methyl-4-oxobutanoic acid;4-[[3-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid;1-[3-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]-3-methylpyrrolidine-2,5-dione;1-[3-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]-3-methylpyrrolidine-2,5-dione;4-[[3-[[3-[[[4-[[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazine-1-carbonyl]oxymethyl]phenyl]-[(3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]methyl]amino]-2-methyl-3-oxopropyl]amino]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid;carbon dioxide (PubChem CID 157162720) has the molecular formula C182H256N42O34 and a molecular weight of 3576.31 g/mol. Its IUPAC name is 4-[[3-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-2-methyl-4-oxobutanoic acid;4-[[3-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid;1-[3-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]-3-methylpyrrolidine-2,5-dione;1-[3-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]-3-methylpyrrolidine-2,5-dione;4-[[3-[[3-[[[4-[[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazine-1-carbonyl]oxymethyl]phenyl]-[(3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]methyl]amino]-2-methyl-3-oxopropyl]amino]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid;carbon dioxide.

Molecular Properties

Compound Name4-[[3-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-2-methyl-4-oxobutanoic acid;4-[[3-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid;1-[3-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]-3-methylpyrrolidine-2,5-dione;1-[3-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]-3-methylpyrrolidine-2,5-dione;4-[[3-[[3-[[[4-[[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazine-1-carbonyl]oxymethyl]phenyl]-[(3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]methyl]amino]-2-methyl-3-oxopropyl]amino]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid;carbon dioxide
PubChem CID157162720
Molecular FormulaC182H256N42O34
Molecular Weight3576.31 g/mol
Exact Mass3573.96
IUPAC Name4-[[3-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-2-methyl-4-oxobutanoic acid;4-[[3-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid;1-[3-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]-3-methylpyrrolidine-2,5-dione;1-[3-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]-3-methylpyrrolidine-2,5-dione;4-[[3-[[3-[[[4-[[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazine-1-carbonyl]oxymethyl]phenyl]-[(3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]methyl]amino]-2-methyl-3-oxopropyl]amino]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid;carbon dioxide
SMILESCCCCCNc1nc(N)nc2ccn(Cc3cc(CN4CCN(C(=O)CCN5C(=O)CC(C)C5=O)CC4)ccc3OC)c12.CCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(C(=O)OCc5ccc(C(NC(=O)C(C)CNC(=O)CCNC(=O)C(C)CC(=O)O)C6OC[C@@H](O)[C@@H](O)[C@H]6O)cc5)CC4)cc3C)c12.CCCC[C@@H](CO)Nc1nc(N)nc2ccn(Cc3cc(CN4CCN(C(=O)CCN5C(=O)CC(C)C5=O)CC4)ccc3OC)c12.CCCC[C@@H](CO)Nc1nc(N)nc2ccn(Cc3cc(CN4CCN(C(=O)CCNC(=O)C(C)CC(=O)O)CC4)ccc3OC)c12.CCCC[C@@H](CO)Nc1nc(N)nc2ccn(Cc3cc(CN4CCN(C(=O)CCNC(=O)CC(C)C(=O)O)CC4)ccc3OC)c12.O=C=O
InChIInChI=1S/C50H70N10O11.2C33H48N8O6.C33H46N8O5.C32H44N8O4.CO2/c1-5-6-7-16-52-46-42-37(55-49(51)57-46)15-18-60(42)27-36-13-10-34(23-30(36)2)26-58-19-21-59(22-20-58)50(69)71-28-33-8-11-35(12-9-33)41(45-44(66)43(65)38(61)29-70-45)56-48(68)32(4)25-54-39(62)14-17-53-47(67)31(3)24-40(63)64;1-4-5-6-25(21-42)36-31-30-26(37-33(34)38-31)10-12-41(30)20-24-18-23(7-8-27(24)47-3)19-39-13-15-40(16-14-39)29(44)9-11-35-28(43)17-22(2)32(45)46;1-4-5-6-25(21-42)36-31-30-26(37-33(34)38-31)10-12-41(30)20-24-18-23(7-8-27(24)47-3)19-39-13-15-40(16-14-39)28(43)9-11-35-32(46)22(2)17-29(44)45;1-4-5-6-25(21-42)35-31-30-26(36-33(34)37-31)9-11-40(30)20-24-18-23(7-8-27(24)46-3)19-38-13-15-39(16-14-38)28(43)10-12-41-29(44)17-22(2)32(41)45;1-4-5-6-11-34-30-29-25(35-32(33)36-30)9-12-39(29)21-24-19-23(7-8-26(24)44-3)20-37-14-16-38(17-15-37)27(41)10-13-40-28(42)18-22(2)31(40)43;2-1-3/h8-13,15,18,23,31-32,38,41,43-45,61,65-66H,5-7,14,16-17,19-22,24-29H2,1-4H3,(H,53,67)(H,54,62)(H,56,68)(H,63,64)(H3,51,52,55,57);7-8,10,12,18,22,25,42H,4-6,9,11,13-17,19-21H2,1-3H3,(H,35,43)(H,45,46)(H3,34,36,37,38);7-8,10,12,18,22,25,42H,4-6,9,11,13-17,19-21H2,1-3H3,(H,35,46)(H,44,45)(H3,34,36,37,38);7-9,11,18,22,25,42H,4-6,10,12-17,19-21H2,1-3H3,(H3,34,35,36,37);7-9,12,19,22H,4-6,10-11,13-18,20-21H2,1-3H3,(H3,33,34,35,36);/t31?,32?,38-,41?,43-,44-,45?;3*22?,25-;;/m1000../s1
InChIKeyAMOCSWPLNDTEOW-AEHSHENKSA-N
XLogP12.01
TPSA1004.61 Ų
H-Bond Donors24
H-Bond Acceptors61
Rotatable Bonds84
Heavy Atoms258
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003576.31
LogP ≤ 512.01
H-Bond Donors ≤ 524
H-Bond Acceptors ≤ 1061

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-[[3-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-2-methyl-4-oxobutanoic acid;4-[[3-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid;1-[3-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]-3-methylpyrrolidine-2,5-dione;1-[3-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]-3-methylpyrrolidine-2,5-dione;4-[[3-[[3-[[[4-[[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazine-1-carbonyl]oxymethyl]phenyl]-[(3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]methyl]amino]-2-methyl-3-oxopropyl]amino]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid;carbon dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-2-methyl-4-oxobutanoic acid;4-[[3-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid;1-[3-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]-3-methylpyrrolidine-2,5-dione;1-[3-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]-3-methylpyrrolidine-2,5-dione;4-[[3-[[3-[[[4-[[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazine-1-carbonyl]oxymethyl]phenyl]-[(3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]methyl]amino]-2-methyl-3-oxopropyl]amino]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid;carbon dioxide?
The IUPAC name of 4-[[3-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-2-methyl-4-oxobutanoic acid;4-[[3-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid;1-[3-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]-3-methylpyrrolidine-2,5-dione;1-[3-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]-3-methylpyrrolidine-2,5-dione;4-[[3-[[3-[[[4-[[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazine-1-carbonyl]oxymethyl]phenyl]-[(3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]methyl]amino]-2-methyl-3-oxopropyl]amino]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid;carbon dioxide (CID 157162720) is 4-[[3-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-2-methyl-4-oxobutanoic acid;4-[[3-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid;1-[3-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]-3-methylpyrrolidine-2,5-dione;1-[3-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]-3-methylpyrrolidine-2,5-dione;4-[[3-[[3-[[[4-[[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazine-1-carbonyl]oxymethyl]phenyl]-[(3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]methyl]amino]-2-methyl-3-oxopropyl]amino]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid;carbon dioxide.
What is the SMILES notation for 4-[[3-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-2-methyl-4-oxobutanoic acid;4-[[3-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid;1-[3-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]-3-methylpyrrolidine-2,5-dione;1-[3-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]-3-methylpyrrolidine-2,5-dione;4-[[3-[[3-[[[4-[[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazine-1-carbonyl]oxymethyl]phenyl]-[(3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]methyl]amino]-2-methyl-3-oxopropyl]amino]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid;carbon dioxide?
The canonical SMILES for 4-[[3-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-2-methyl-4-oxobutanoic acid;4-[[3-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid;1-[3-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]-3-methylpyrrolidine-2,5-dione;1-[3-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]-3-methylpyrrolidine-2,5-dione;4-[[3-[[3-[[[4-[[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazine-1-carbonyl]oxymethyl]phenyl]-[(3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]methyl]amino]-2-methyl-3-oxopropyl]amino]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid;carbon dioxide is CCCCCNc1nc(N)nc2ccn(Cc3cc(CN4CCN(C(=O)CCN5C(=O)CC(C)C5=O)CC4)ccc3OC)c12.CCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(C(=O)OCc5ccc(C(NC(=O)C(C)CNC(=O)CCNC(=O)C(C)CC(=O)O)C6OC[C@@H](O)[C@@H](O)[C@H]6O)cc5)CC4)cc3C)c12.CCCC[C@@H](CO)Nc1nc(N)nc2ccn(Cc3cc(CN4CCN(C(=O)CCN5C(=O)CC(C)C5=O)CC4)ccc3OC)c12.CCCC[C@@H](CO)Nc1nc(N)nc2ccn(Cc3cc(CN4CCN(C(=O)CCNC(=O)C(C)CC(=O)O)CC4)ccc3OC)c12.CCCC[C@@H](CO)Nc1nc(N)nc2ccn(Cc3cc(CN4CCN(C(=O)CCNC(=O)CC(C)C(=O)O)CC4)ccc3OC)c12.O=C=O.
What is the InChIKey of 4-[[3-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-2-methyl-4-oxobutanoic acid;4-[[3-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid;1-[3-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]-3-methylpyrrolidine-2,5-dione;1-[3-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]-3-methylpyrrolidine-2,5-dione;4-[[3-[[3-[[[4-[[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazine-1-carbonyl]oxymethyl]phenyl]-[(3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]methyl]amino]-2-methyl-3-oxopropyl]amino]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid;carbon dioxide?
The InChIKey is AMOCSWPLNDTEOW-AEHSHENKSA-N. The full InChI is InChI=1S/C50H70N10O11.2C33H48N8O6.C33H46N8O5.C32H44N8O4.CO2/c1-5-6-7-16-52-46-42-37(55-49(51)57-46)15-18-60(42)27-36-13-10-34(23-30(36)2)26-58-19-21-59(22-20-58)50(69)71-28-33-8-11-35(12-9-33)41(45-44(66)43(65)38(61)29-70-45)56-48(68)32(4)25-54-39(62)14-17-53-47(67)31(3)24-40(63)64;1-4-5-6-25(21-42)36-31-30-26(37-33(34)38-31)10-12-41(30)20-24-18-23(7-8-27(24)47-3)19-39-13-15-40(16-14-39)29(44)9-11-35-28(43)17-22(2)32(45)46;1-4-5-6-25(21-42)36-31-30-26(37-33(34)38-31)10-12-41(30)20-24-18-23(7-8-27(24)47-3)19-39-13-15-40(16-14-39)28(43)9-11-35-32(46)22(2)17-29(44)45;1-4-5-6-25(21-42)35-31-30-26(36-33(34)37-31)9-11-40(30)20-24-18-23(7-8-27(24)46-3)19-38-13-15-39(16-14-38)28(43)10-12-41-29(44)17-22(2)32(41)45;1-4-5-6-11-34-30-29-25(35-32(33)36-30)9-12-39(29)21-24-19-23(7-8-26(24)44-3)20-37-14-16-38(17-15-37)27(41)10-13-40-28(42)18-22(2)31(40)43;2-1-3/h8-13,15,18,23,31-32,38,41,43-45,61,65-66H,5-7,14,16-17,19-22,24-29H2,1-4H3,(H,53,67)(H,54,62)(H,56,68)(H,63,64)(H3,51,52,55,57);7-8,10,12,18,22,25,42H,4-6,9,11,13-17,19-21H2,1-3H3,(H,35,43)(H,45,46)(H3,34,36,37,38);7-8,10,12,18,22,25,42H,4-6,9,11,13-17,19-21H2,1-3H3,(H,35,46)(H,44,45)(H3,34,36,37,38);7-9,11,18,22,25,42H,4-6,10,12-17,19-21H2,1-3H3,(H3,34,35,36,37);7-9,12,19,22H,4-6,10-11,13-18,20-21H2,1-3H3,(H3,33,34,35,36);/t31?,32?,38-,41?,43-,44-,45?;3*22?,25-;;/m1000../s1.
What are the key properties of 4-[[3-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-2-methyl-4-oxobutanoic acid;4-[[3-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid;1-[3-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]-3-methylpyrrolidine-2,5-dione;1-[3-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]-3-methylpyrrolidine-2,5-dione;4-[[3-[[3-[[[4-[[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazine-1-carbonyl]oxymethyl]phenyl]-[(3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]methyl]amino]-2-methyl-3-oxopropyl]amino]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid;carbon dioxide?
4-[[3-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-2-methyl-4-oxobutanoic acid;4-[[3-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid;1-[3-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]-3-methylpyrrolidine-2,5-dione;1-[3-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]-3-methylpyrrolidine-2,5-dione;4-[[3-[[3-[[[4-[[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazine-1-carbonyl]oxymethyl]phenyl]-[(3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]methyl]amino]-2-methyl-3-oxopropyl]amino]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid;carbon dioxide has a molecular weight of 3576.31 g/mol, XLogP of 12.01, 84 rotatable bonds, 24 hydrogen bond donors, and 61 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-2-methyl-4-oxobutanoic acid;4-[[3-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid;1-[3-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]-3-methylpyrrolidine-2,5-dione;1-[3-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]-3-methylpyrrolidine-2,5-dione;4-[[3-[[3-[[[4-[[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazine-1-carbonyl]oxymethyl]phenyl]-[(3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]methyl]amino]-2-methyl-3-oxopropyl]amino]-3-oxopropyl]amino]-3-methyl-4-oxobutanoic acid;carbon dioxide is sourced from PubChem (CID 157162720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).