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

C34H49N9O7S — CID 129073092

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

3-(2-amino-2-carboxyethyl)sulfanyl-4-[[3-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-4-oxobutanoic acid (PubChem CID 129073092) has the molecular formula C34H49N9O7S and a molecular weight of 727.89 g/mol. Its IUPAC name is 3-(2-amino-2-carboxyethyl)sulfanyl-4-[[3-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-(2-amino-2-carboxyethyl)sulfanyl-4-[[3-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-4-oxobutanoic acid
• PubChem CID: 129073092
• Molecular Formula: C34H49N9O7S
• Molecular Weight: 727.89 g/mol
• Exact Mass: 727.35
• IUPAC Name: 3-(2-amino-2-carboxyethyl)sulfanyl-4-[[3-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-4-oxobutanoic acid
• SMILES: CCCCCNc1nc(N)nc2ccn(Cc3cc(CN4CCN(C(=O)CCNC(=O)C(CC(=O)O)SCC(N)C(=O)O)CC4)ccc3OC)c12
• InChI: InChI=1S/C34H49N9O7S/c1-3-4-5-10-37-31-30-25(39-34(36)40-31)9-12-43(30)20-23-17-22(6-7-26(23)50-2)19-41-13-15-42(16-14-41)28(44)8-11-38-32(47)27(18-29(45)46)51-21-24(35)33(48)49/h6-7,9,12,17,24,27H,3-5,8,10-11,13-16,18-21,35H2,1-2H3,(H,38,47)(H,45,46)(H,48,49)(H3,36,37,39,40)
• InChIKey: QLLSZLZHNRHPRB-UHFFFAOYSA-N
• XLogP: 1.81
• TPSA: 231.26 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	727.89
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	6
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 3-(2-amino-2-carboxyethyl)sulfanyl-4-[[3-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-4-oxobutanoic acid?

The IUPAC name of 3-(2-amino-2-carboxyethyl)sulfanyl-4-[[3-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-4-oxobutanoic acid (CID 129073092) is 3-(2-amino-2-carboxyethyl)sulfanyl-4-[[3-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-4-oxobutanoic acid.

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

The canonical SMILES for 3-(2-amino-2-carboxyethyl)sulfanyl-4-[[3-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-4-oxobutanoic acid is CCCCCNc1nc(N)nc2ccn(Cc3cc(CN4CCN(C(=O)CCNC(=O)C(CC(=O)O)SCC(N)C(=O)O)CC4)ccc3OC)c12.

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

The InChIKey is QLLSZLZHNRHPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49N9O7S/c1-3-4-5-10-37-31-30-25(39-34(36)40-31)9-12-43(30)20-23-17-22(6-7-26(23)50-2)19-41-13-15-42(16-14-41)28(44)8-11-38-32(47)27(18-29(45)46)51-21-24(35)33(48)49/h6-7,9,12,17,24,27H,3-5,8,10-11,13-16,18-21,35H2,1-2H3,(H,38,47)(H,45,46)(H,48,49)(H3,36,37,39,40).

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

3-(2-amino-2-carboxyethyl)sulfanyl-4-[[3-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-4-oxobutanoic acid has a molecular weight of 727.89 g/mol, XLogP of 1.81, 20 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-amino-2-carboxyethyl)sulfanyl-4-[[3-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]methyl]piperazin-1-yl]-3-oxopropyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 129073092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).