[4-[[(2R)-6-amino-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methyl 4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazine-1-carboxylate

C54H68N12O8 — CID 129073183

About [4-[[(2R)-6-amino-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methyl 4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazine-1-carboxylate

[4-[[(2R)-6-amino-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methyl 4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazine-1-carboxylate (PubChem CID 129073183) has the molecular formula C54H68N12O8 and a molecular weight of 1013.21 g/mol. Its IUPAC name is [4-[[(2R)-6-amino-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methyl 4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: [4-[[(2R)-6-amino-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methyl 4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazine-1-carboxylate
• PubChem CID: 129073183
• Molecular Formula: C54H68N12O8
• Molecular Weight: 1013.21 g/mol
• Exact Mass: 1012.53
• IUPAC Name: [4-[[(2R)-6-amino-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methyl 4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazine-1-carboxylate
• SMILES: CCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(C(=O)OCc5ccc(NC(=O)[C@@H](CCCCN)NC(=O)[C@H](Cc6ccccc6)NC(=O)CCN6C(=O)C=CC6=O)cc5)CC4)cc3OC)c12
• InChI: InChI=1S/C54H68N12O8/c1-3-4-10-25-57-50-49-42(61-53(56)62-50)22-26-65(49)35-40-17-14-39(33-45(40)73-2)34-63-28-30-64(31-29-63)54(72)74-36-38-15-18-41(19-16-38)58-51(70)43(13-8-9-24-55)60-52(71)44(32-37-11-6-5-7-12-37)59-46(67)23-27-66-47(68)20-21-48(66)69/h5-7,11-12,14-22,26,33,43-44H,3-4,8-10,13,23-25,27-32,34-36,55H2,1-2H3,(H,58,70)(H,59,67)(H,60,71)(H3,56,57,61,62)/t43-,44+/m1/s1
• InChIKey: LCRBUHSSKHXNCZ-GWRSVMHXSA-N
• XLogP: 4.72
• TPSA: 261.47 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 26
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1013.21
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(2R)-6-amino-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methyl 4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazine-1-carboxylate?

The IUPAC name of [4-[[(2R)-6-amino-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methyl 4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazine-1-carboxylate (CID 129073183) is [4-[[(2R)-6-amino-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methyl 4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazine-1-carboxylate.

What is the SMILES notation for [4-[[(2R)-6-amino-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methyl 4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazine-1-carboxylate?

The canonical SMILES for [4-[[(2R)-6-amino-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methyl 4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazine-1-carboxylate is CCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(C(=O)OCc5ccc(NC(=O)[C@@H](CCCCN)NC(=O)[C@H](Cc6ccccc6)NC(=O)CCN6C(=O)C=CC6=O)cc5)CC4)cc3OC)c12.

What is the InChIKey of [4-[[(2R)-6-amino-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methyl 4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazine-1-carboxylate?

The InChIKey is LCRBUHSSKHXNCZ-GWRSVMHXSA-N. The full InChI is InChI=1S/C54H68N12O8/c1-3-4-10-25-57-50-49-42(61-53(56)62-50)22-26-65(49)35-40-17-14-39(33-45(40)73-2)34-63-28-30-64(31-29-63)54(72)74-36-38-15-18-41(19-16-38)58-51(70)43(13-8-9-24-55)60-52(71)44(32-37-11-6-5-7-12-37)59-46(67)23-27-66-47(68)20-21-48(66)69/h5-7,11-12,14-22,26,33,43-44H,3-4,8-10,13,23-25,27-32,34-36,55H2,1-2H3,(H,58,70)(H,59,67)(H,60,71)(H3,56,57,61,62)/t43-,44+/m1/s1.

What are the key properties of [4-[[(2R)-6-amino-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methyl 4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazine-1-carboxylate?

[4-[[(2R)-6-amino-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methyl 4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazine-1-carboxylate has a molecular weight of 1013.21 g/mol, XLogP of 4.72, 26 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2R)-6-amino-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methyl 4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 129073183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).