(2R)-2-amino-3-[(3R)-1-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethylamino]-1,4-dioxohexan-3-yl]sulfanylpropanoic acid

C35H53N9O5S — CID 145302076

About (2R)-2-amino-3-[(3R)-1-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethylamino]-1,4-dioxohexan-3-yl]sulfanylpropanoic acid

(2R)-2-amino-3-[(3R)-1-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethylamino]-1,4-dioxohexan-3-yl]sulfanylpropanoic acid (PubChem CID 145302076) has the molecular formula C35H53N9O5S and a molecular weight of 711.93 g/mol. Its IUPAC name is (2R)-2-amino-3-[(3R)-1-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethylamino]-1,4-dioxohexan-3-yl]sulfanylpropanoic acid.

Molecular Properties

• Compound Name: (2R)-2-amino-3-[(3R)-1-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethylamino]-1,4-dioxohexan-3-yl]sulfanylpropanoic acid
• PubChem CID: 145302076
• Molecular Formula: C35H53N9O5S
• Molecular Weight: 711.93 g/mol
• Exact Mass: 711.39
• IUPAC Name: (2R)-2-amino-3-[(3R)-1-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethylamino]-1,4-dioxohexan-3-yl]sulfanylpropanoic acid
• SMILES: CCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(CCNC(=O)C[C@@H](SC[C@H](N)C(=O)O)C(=O)CC)CC4)cc3OC)c12
• InChI: InChI=1S/C35H53N9O5S/c1-4-6-7-11-39-33-32-27(40-35(37)41-33)10-13-44(32)22-25-9-8-24(19-29(25)49-3)21-43-17-15-42(16-18-43)14-12-38-31(46)20-30(28(45)5-2)50-23-26(36)34(47)48/h8-10,13,19,26,30H,4-7,11-12,14-18,20-23,36H2,1-3H3,(H,38,46)(H,47,48)(H3,37,39,40,41)/t26-,30+/m0/s1
• InChIKey: VXXHGSVRBQQMFY-FREGXXQWSA-N
• XLogP: 2.79
• TPSA: 193.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.93
LogP ≤ 5	2.79
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 (2R)-2-amino-3-[(3R)-1-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethylamino]-1,4-dioxohexan-3-yl]sulfanylpropanoic acid?

The IUPAC name of (2R)-2-amino-3-[(3R)-1-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethylamino]-1,4-dioxohexan-3-yl]sulfanylpropanoic acid (CID 145302076) is (2R)-2-amino-3-[(3R)-1-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethylamino]-1,4-dioxohexan-3-yl]sulfanylpropanoic acid.

What is the SMILES notation for (2R)-2-amino-3-[(3R)-1-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethylamino]-1,4-dioxohexan-3-yl]sulfanylpropanoic acid?

The canonical SMILES for (2R)-2-amino-3-[(3R)-1-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethylamino]-1,4-dioxohexan-3-yl]sulfanylpropanoic acid is CCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(CCNC(=O)C[C@@H](SC[C@H](N)C(=O)O)C(=O)CC)CC4)cc3OC)c12.

What is the InChIKey of (2R)-2-amino-3-[(3R)-1-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethylamino]-1,4-dioxohexan-3-yl]sulfanylpropanoic acid?

The InChIKey is VXXHGSVRBQQMFY-FREGXXQWSA-N. The full InChI is InChI=1S/C35H53N9O5S/c1-4-6-7-11-39-33-32-27(40-35(37)41-33)10-13-44(32)22-25-9-8-24(19-29(25)49-3)21-43-17-15-42(16-18-43)14-12-38-31(46)20-30(28(45)5-2)50-23-26(36)34(47)48/h8-10,13,19,26,30H,4-7,11-12,14-18,20-23,36H2,1-3H3,(H,38,46)(H,47,48)(H3,37,39,40,41)/t26-,30+/m0/s1.

What are the key properties of (2R)-2-amino-3-[(3R)-1-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethylamino]-1,4-dioxohexan-3-yl]sulfanylpropanoic acid?

(2R)-2-amino-3-[(3R)-1-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethylamino]-1,4-dioxohexan-3-yl]sulfanylpropanoic acid has a molecular weight of 711.93 g/mol, XLogP of 2.79, 21 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-3-[(3R)-1-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethylamino]-1,4-dioxohexan-3-yl]sulfanylpropanoic acid is sourced from PubChem (CID 145302076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).