[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2,3-dimethylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[1-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]azetidin-3-yl]-N-methylcarbamate;[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2,3-dimethylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;5-[[2-methoxy-4-[[3-(methylamino)azetidin-1-yl]methyl]phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine

C94H131N23O15 — CID 157477224

About [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2,3-dimethylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[1-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]azetidin-3-yl]-N-methylcarbamate;[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2,3-dimethylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;5-[[2-methoxy-4-[[3-(methylamino)azetidin-1-yl]methyl]phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2,3-dimethylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[1-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]azetidin-3-yl]-N-methylcarbamate;[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2,3-dimethylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;5-[[2-methoxy-4-[[3-(methylamino)azetidin-1-yl]methyl]phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine (PubChem CID 157477224) has the molecular formula C94H131N23O15 and a molecular weight of 1823.23 g/mol. Its IUPAC name is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2,3-dimethylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[1-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]azetidin-3-yl]-N-methylcarbamate;[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2,3-dimethylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;5-[[2-methoxy-4-[[3-(methylamino)azetidin-1-yl]methyl]phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2,3-dimethylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[1-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]azetidin-3-yl]-N-methylcarbamate;[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2,3-dimethylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;5-[[2-methoxy-4-[[3-(methylamino)azetidin-1-yl]methyl]phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
• PubChem CID: 157477224
• Molecular Formula: C94H131N23O15
• Molecular Weight: 1823.23 g/mol
• Exact Mass: 1822.02
• IUPAC Name: [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2,3-dimethylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[1-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]azetidin-3-yl]-N-methylcarbamate;[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2,3-dimethylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;5-[[2-methoxy-4-[[3-(methylamino)azetidin-1-yl]methyl]phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
• SMILES: CC(C)[C@H](C)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1.CCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CC(N(C)C(=O)OCc5ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](C)C(C)C)cc5)C4)cc3OC)c12.CCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CC(NC)C4)cc3OC)c12
• InChI: InChI=1S/C44H63N11O6.C26H33N5O8.C24H35N7O/c1-7-8-9-19-47-39-38-35(51-42(45)52-39)18-21-55(38)24-32-15-12-31(22-37(32)60-6)23-54-25-34(26-54)53(5)44(59)61-27-30-13-16-33(17-14-30)49-41(57)36(11-10-20-48-43(46)58)50-40(56)29(4)28(2)3;1-16(2)17(3)23(32)30-22(5-4-14-28-25(27)34)24(33)29-19-8-6-18(7-9-19)15-38-26(35)39-21-12-10-20(11-13-21)31(36)37;1-4-5-6-10-27-23-22-20(28-24(25)29-23)9-11-31(22)14-18-8-7-17(12-21(18)32-3)13-30-15-19(16-30)26-2/h12-18,21-22,28-29,34,36H,7-11,19-20,23-27H2,1-6H3,(H,49,57)(H,50,56)(H3,46,48,58)(H3,45,47,51,52);6-13,16-17,22H,4-5,14-15H2,1-3H3,(H,29,33)(H,30,32)(H3,27,28,34);7-9,11-12,19,26H,4-6,10,13-16H2,1-3H3,(H3,25,27,28,29)/t29-,36-;17-,22-;/m00./s1
• InChIKey: BVSUVHSYLGRNFH-MIXBGJBYSA-N
• XLogP: 11.84
• TPSA: 509.34 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 28
• Rotatable Bonds: 46
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1823.23
LogP ≤ 5	11.84
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2,3-dimethylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[1-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]azetidin-3-yl]-N-methylcarbamate;[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2,3-dimethylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;5-[[2-methoxy-4-[[3-(methylamino)azetidin-1-yl]methyl]phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine?

The IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2,3-dimethylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[1-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]azetidin-3-yl]-N-methylcarbamate;[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2,3-dimethylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;5-[[2-methoxy-4-[[3-(methylamino)azetidin-1-yl]methyl]phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine (CID 157477224) is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2,3-dimethylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[1-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]azetidin-3-yl]-N-methylcarbamate;[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2,3-dimethylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;5-[[2-methoxy-4-[[3-(methylamino)azetidin-1-yl]methyl]phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine.

What is the SMILES notation for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2,3-dimethylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[1-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]azetidin-3-yl]-N-methylcarbamate;[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2,3-dimethylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;5-[[2-methoxy-4-[[3-(methylamino)azetidin-1-yl]methyl]phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine?

The canonical SMILES for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2,3-dimethylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[1-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]azetidin-3-yl]-N-methylcarbamate;[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2,3-dimethylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;5-[[2-methoxy-4-[[3-(methylamino)azetidin-1-yl]methyl]phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine is CC(C)[C@H](C)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1.CCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CC(N(C)C(=O)OCc5ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](C)C(C)C)cc5)C4)cc3OC)c12.CCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CC(NC)C4)cc3OC)c12.

What is the InChIKey of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2,3-dimethylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[1-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]azetidin-3-yl]-N-methylcarbamate;[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2,3-dimethylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;5-[[2-methoxy-4-[[3-(methylamino)azetidin-1-yl]methyl]phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine?

The InChIKey is BVSUVHSYLGRNFH-MIXBGJBYSA-N. The full InChI is InChI=1S/C44H63N11O6.C26H33N5O8.C24H35N7O/c1-7-8-9-19-47-39-38-35(51-42(45)52-39)18-21-55(38)24-32-15-12-31(22-37(32)60-6)23-54-25-34(26-54)53(5)44(59)61-27-30-13-16-33(17-14-30)49-41(57)36(11-10-20-48-43(46)58)50-40(56)29(4)28(2)3;1-16(2)17(3)23(32)30-22(5-4-14-28-25(27)34)24(33)29-19-8-6-18(7-9-19)15-38-26(35)39-21-12-10-20(11-13-21)31(36)37;1-4-5-6-10-27-23-22-20(28-24(25)29-23)9-11-31(22)14-18-8-7-17(12-21(18)32-3)13-30-15-19(16-30)26-2/h12-18,21-22,28-29,34,36H,7-11,19-20,23-27H2,1-6H3,(H,49,57)(H,50,56)(H3,46,48,58)(H3,45,47,51,52);6-13,16-17,22H,4-5,14-15H2,1-3H3,(H,29,33)(H,30,32)(H3,27,28,34);7-9,11-12,19,26H,4-6,10,13-16H2,1-3H3,(H3,25,27,28,29)/t29-,36-;17-,22-;/m00./s1.

What are the key properties of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2,3-dimethylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[1-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]azetidin-3-yl]-N-methylcarbamate;[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2,3-dimethylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;5-[[2-methoxy-4-[[3-(methylamino)azetidin-1-yl]methyl]phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine?

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2,3-dimethylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[1-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]azetidin-3-yl]-N-methylcarbamate;[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2,3-dimethylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;5-[[2-methoxy-4-[[3-(methylamino)azetidin-1-yl]methyl]phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 1823.23 g/mol, XLogP of 11.84, 46 rotatable bonds, 13 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2,3-dimethylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[1-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]azetidin-3-yl]-N-methylcarbamate;[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2,3-dimethylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;5-[[2-methoxy-4-[[3-(methylamino)azetidin-1-yl]methyl]phenyl]methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 157477224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).