3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-[2-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethoxy]ethylamino]-4-oxobutanoic acid

C35H53N9O7S — CID 129073083

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

3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-[2-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethoxy]ethylamino]-4-oxobutanoic acid (PubChem CID 129073083) has the molecular formula C35H53N9O7S and a molecular weight of 743.93 g/mol. Its IUPAC name is 3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-[2-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethoxy]ethylamino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-[2-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethoxy]ethylamino]-4-oxobutanoic acid
• PubChem CID: 129073083
• Molecular Formula: C35H53N9O7S
• Molecular Weight: 743.93 g/mol
• Exact Mass: 743.38
• IUPAC Name: 3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-[2-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethoxy]ethylamino]-4-oxobutanoic acid
• SMILES: CCCCCNc1nc(N)nc2ccn(Cc3ccc(CN4CCN(CCOCCNC(=O)C(CC(=O)O)SC[C@H](N)C(=O)O)CC4)cc3OC)c12
• InChI: InChI=1S/C35H53N9O7S/c1-3-4-5-9-38-32-31-27(40-35(37)41-32)8-11-44(31)22-25-7-6-24(19-28(25)50-2)21-43-14-12-42(13-15-43)16-18-51-17-10-39-33(47)29(20-30(45)46)52-23-26(36)34(48)49/h6-8,11,19,26,29H,3-5,9-10,12-18,20-23,36H2,1-2H3,(H,39,47)(H,45,46)(H,48,49)(H3,37,38,40,41)/t26-,29?/m0/s1
• InChIKey: CLWPXGORUPSGAO-QUWDGAPNSA-N
• XLogP: 1.91
• TPSA: 223.42 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 23
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	743.93
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-[2-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethoxy]ethylamino]-4-oxobutanoic acid?

The IUPAC name of 3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-[2-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethoxy]ethylamino]-4-oxobutanoic acid (CID 129073083) is 3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-[2-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethoxy]ethylamino]-4-oxobutanoic acid.

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

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

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

The InChIKey is CLWPXGORUPSGAO-QUWDGAPNSA-N. The full InChI is InChI=1S/C35H53N9O7S/c1-3-4-5-9-38-32-31-27(40-35(37)41-32)8-11-44(31)22-25-7-6-24(19-28(25)50-2)21-43-14-12-42(13-15-43)16-18-51-17-10-39-33(47)29(20-30(45)46)52-23-26(36)34(48)49/h6-8,11,19,26,29H,3-5,9-10,12-18,20-23,36H2,1-2H3,(H,39,47)(H,45,46)(H,48,49)(H3,37,38,40,41)/t26-,29?/m0/s1.

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

3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-[2-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethoxy]ethylamino]-4-oxobutanoic acid has a molecular weight of 743.93 g/mol, XLogP of 1.91, 23 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-4-[2-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]ethoxy]ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 129073083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).