(2S)-6-[3-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]propanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

C41H63N9O8 — CID 129073175

About (2S)-6-[3-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]propanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

(2S)-6-[3-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]propanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (PubChem CID 129073175) has the molecular formula C41H63N9O8 and a molecular weight of 810.01 g/mol. Its IUPAC name is (2S)-6-[3-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]propanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-[3-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]propanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
• PubChem CID: 129073175
• Molecular Formula: C41H63N9O8
• Molecular Weight: 810.01 g/mol
• Exact Mass: 809.48
• IUPAC Name: (2S)-6-[3-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]propanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
• SMILES: CCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(C(=O)CCOCCC(=O)NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)O)CC4)cc3OC)c12
• InChI: InChI=1S/C41H63N9O8/c1-6-7-9-18-44-37-36-31(45-39(42)47-37)14-19-50(36)28-30-13-12-29(26-33(30)56-5)27-48-20-22-49(23-21-48)35(52)16-25-57-24-15-34(51)43-17-10-8-11-32(38(53)54)46-40(55)58-41(2,3)4/h12-14,19,26,32H,6-11,15-18,20-25,27-28H2,1-5H3,(H,43,51)(H,46,55)(H,53,54)(H3,42,44,45,47)/t32-/m0/s1
• InChIKey: HWDHCPUFKMYHLQ-YTTGMZPUSA-N
• XLogP: 4.38
• TPSA: 215.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.01
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[3-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]propanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?

The IUPAC name of (2S)-6-[3-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]propanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (CID 129073175) is (2S)-6-[3-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]propanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.

What is the SMILES notation for (2S)-6-[3-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]propanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?

The canonical SMILES for (2S)-6-[3-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]propanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is CCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(C(=O)CCOCCC(=O)NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)O)CC4)cc3OC)c12.

What is the InChIKey of (2S)-6-[3-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]propanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?

The InChIKey is HWDHCPUFKMYHLQ-YTTGMZPUSA-N. The full InChI is InChI=1S/C41H63N9O8/c1-6-7-9-18-44-37-36-31(45-39(42)47-37)14-19-50(36)28-30-13-12-29(26-33(30)56-5)27-48-20-22-49(23-21-48)35(52)16-25-57-24-15-34(51)43-17-10-8-11-32(38(53)54)46-40(55)58-41(2,3)4/h12-14,19,26,32H,6-11,15-18,20-25,27-28H2,1-5H3,(H,43,51)(H,46,55)(H,53,54)(H3,42,44,45,47)/t32-/m0/s1.

What are the key properties of (2S)-6-[3-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]propanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?

(2S)-6-[3-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]propanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid has a molecular weight of 810.01 g/mol, XLogP of 4.38, 23 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-[3-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]propanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is sourced from PubChem (CID 129073175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).