4-[[3-[[(2S)-1-[[(2R)-6-amino-1-[4-[[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazine-1-carbonyl]oxymethyl]anilino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]amino]-2-methyl-4-oxobutanoic acid

C55H74N12O9 — CID 129092777

IUPAC4-[[3-[[(2S)-1-[[(2R)-6-amino-1-[4-[[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazine-1-carbonyl]oxymethyl]anilino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]amino]-2-methyl-4-oxobutanoic acid
SMILESCCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(C(=O)OCc5ccc(NC(=O)[C@@H](CCCCN)NC(=O)[C@H](Cc6ccccc6)NC(=O)CCNC(=O)CC(C)C(=O)O)cc5)CC4)cc3OC)c12
InChIInChI=1S/C55H74N12O9/c1-4-5-11-24-59-50-49-43(63-54(57)64-50)22-26-67(49)35-41-18-15-40(33-46(41)75-3)34-65-27-29-66(30-28-65)55(74)76-36-39-16-19-42(20-17-39)60-51(70)44(14-9-10-23-56)62-52(71)45(32-38-12-7-6-8-13-38)61-47(68)21-25-58-48(69)31-37(2)53(72)73/h6-8,12-13,15-20,22,26,33,37,44-45H,4-5,9-11,14,21,23-25,27-32,34-36,56H2,1-3H3,(H,58,69)(H,60,70)(H,61,68)(H,62,71)(H,72,73)(H3,57,59,63,64)/t37?,44-,45+/m1/s1
InChIKeyVJJWHLQESVROLQ-HWWFDDEESA-N
MW1047.27 g/mol
LogP5.02
Rot. Bonds29

About 4-[[3-[[(2S)-1-[[(2R)-6-amino-1-[4-[[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazine-1-carbonyl]oxymethyl]anilino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]amino]-2-methyl-4-oxobutanoic acid

4-[[3-[[(2S)-1-[[(2R)-6-amino-1-[4-[[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazine-1-carbonyl]oxymethyl]anilino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]amino]-2-methyl-4-oxobutanoic acid (PubChem CID 129092777) has the molecular formula C55H74N12O9 and a molecular weight of 1047.27 g/mol. Its IUPAC name is 4-[[3-[[(2S)-1-[[(2R)-6-amino-1-[4-[[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazine-1-carbonyl]oxymethyl]anilino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]amino]-2-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[3-[[(2S)-1-[[(2R)-6-amino-1-[4-[[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazine-1-carbonyl]oxymethyl]anilino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]amino]-2-methyl-4-oxobutanoic acid
PubChem CID129092777
Molecular FormulaC55H74N12O9
Molecular Weight1047.27 g/mol
Exact Mass1046.57
IUPAC Name4-[[3-[[(2S)-1-[[(2R)-6-amino-1-[4-[[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazine-1-carbonyl]oxymethyl]anilino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]amino]-2-methyl-4-oxobutanoic acid
SMILESCCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(C(=O)OCc5ccc(NC(=O)[C@@H](CCCCN)NC(=O)[C@H](Cc6ccccc6)NC(=O)CCNC(=O)CC(C)C(=O)O)cc5)CC4)cc3OC)c12
InChIInChI=1S/C55H74N12O9/c1-4-5-11-24-59-50-49-43(63-54(57)64-50)22-26-67(49)35-41-18-15-40(33-46(41)75-3)34-65-27-29-66(30-28-65)55(74)76-36-39-16-19-42(20-17-39)60-51(70)44(14-9-10-23-56)62-52(71)45(32-38-12-7-6-8-13-38)61-47(68)21-25-58-48(69)31-37(2)53(72)73/h6-8,12-13,15-20,22,26,33,37,44-45H,4-5,9-11,14,21,23-25,27-32,34-36,56H2,1-3H3,(H,58,69)(H,60,70)(H,61,68)(H,62,71)(H,72,73)(H3,57,59,63,64)/t37?,44-,45+/m1/s1
InChIKeyVJJWHLQESVROLQ-HWWFDDEESA-N
XLogP5.02
TPSA290.49 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds29
Heavy Atoms76
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001047.27
LogP ≤ 55.02
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 4-[[3-[[(2S)-1-[[(2R)-6-amino-1-[4-[[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazine-1-carbonyl]oxymethyl]anilino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]amino]-2-methyl-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[(2S)-1-[[(2R)-6-amino-1-[4-[[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazine-1-carbonyl]oxymethyl]anilino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]amino]-2-methyl-4-oxobutanoic acid?
The IUPAC name of 4-[[3-[[(2S)-1-[[(2R)-6-amino-1-[4-[[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazine-1-carbonyl]oxymethyl]anilino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]amino]-2-methyl-4-oxobutanoic acid (CID 129092777) is 4-[[3-[[(2S)-1-[[(2R)-6-amino-1-[4-[[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazine-1-carbonyl]oxymethyl]anilino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]amino]-2-methyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[[3-[[(2S)-1-[[(2R)-6-amino-1-[4-[[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazine-1-carbonyl]oxymethyl]anilino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]amino]-2-methyl-4-oxobutanoic acid?
The canonical SMILES for 4-[[3-[[(2S)-1-[[(2R)-6-amino-1-[4-[[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazine-1-carbonyl]oxymethyl]anilino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]amino]-2-methyl-4-oxobutanoic acid is CCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(C(=O)OCc5ccc(NC(=O)[C@@H](CCCCN)NC(=O)[C@H](Cc6ccccc6)NC(=O)CCNC(=O)CC(C)C(=O)O)cc5)CC4)cc3OC)c12.
What is the InChIKey of 4-[[3-[[(2S)-1-[[(2R)-6-amino-1-[4-[[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazine-1-carbonyl]oxymethyl]anilino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]amino]-2-methyl-4-oxobutanoic acid?
The InChIKey is VJJWHLQESVROLQ-HWWFDDEESA-N. The full InChI is InChI=1S/C55H74N12O9/c1-4-5-11-24-59-50-49-43(63-54(57)64-50)22-26-67(49)35-41-18-15-40(33-46(41)75-3)34-65-27-29-66(30-28-65)55(74)76-36-39-16-19-42(20-17-39)60-51(70)44(14-9-10-23-56)62-52(71)45(32-38-12-7-6-8-13-38)61-47(68)21-25-58-48(69)31-37(2)53(72)73/h6-8,12-13,15-20,22,26,33,37,44-45H,4-5,9-11,14,21,23-25,27-32,34-36,56H2,1-3H3,(H,58,69)(H,60,70)(H,61,68)(H,62,71)(H,72,73)(H3,57,59,63,64)/t37?,44-,45+/m1/s1.
What are the key properties of 4-[[3-[[(2S)-1-[[(2R)-6-amino-1-[4-[[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazine-1-carbonyl]oxymethyl]anilino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]amino]-2-methyl-4-oxobutanoic acid?
4-[[3-[[(2S)-1-[[(2R)-6-amino-1-[4-[[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazine-1-carbonyl]oxymethyl]anilino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]amino]-2-methyl-4-oxobutanoic acid has a molecular weight of 1047.27 g/mol, XLogP of 5.02, 29 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[(2S)-1-[[(2R)-6-amino-1-[4-[[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazine-1-carbonyl]oxymethyl]anilino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]amino]-2-methyl-4-oxobutanoic acid is sourced from PubChem (CID 129092777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).