(2S)-2-[3-[[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[2-[[2-[[2-(6-aminopurin-9-yl)acetyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]acetyl]amino]ethyl]amino]acetyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid

C39H51N19O10 — CID 135451923

About (2S)-2-[3-[[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[2-[[2-[[2-(6-aminopurin-9-yl)acetyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]acetyl]amino]ethyl]amino]acetyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid

(2S)-2-[3-[[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[2-[[2-[[2-(6-aminopurin-9-yl)acetyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]acetyl]amino]ethyl]amino]acetyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 135451923) has the molecular formula C39H51N19O10 and a molecular weight of 945.96 g/mol. Its IUPAC name is (2S)-2-[3-[[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[2-[[2-[[2-(6-aminopurin-9-yl)acetyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]acetyl]amino]ethyl]amino]acetyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[3-[[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[2-[[2-[[2-(6-aminopurin-9-yl)acetyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]acetyl]amino]ethyl]amino]acetyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 135451923
• Molecular Formula: C39H51N19O10
• Molecular Weight: 945.96 g/mol
• Exact Mass: 945.41
• IUPAC Name: (2S)-2-[3-[[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[2-[[2-[[2-(6-aminopurin-9-yl)acetyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]acetyl]amino]ethyl]amino]acetyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: NC(N)=NCCC[C@H](NC(=O)CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)OCc1ccccc1)C(=O)Cn1cnc2c(N)ncnc21)C(=O)Cn1cnc2c(=O)[nH]c(N)nc21)C(=O)O
• InChI: InChI=1S/C39H51N19O10/c40-32-30-33(49-20-48-32)57(21-50-30)17-28(62)56(14-12-47-39(67)68-19-23-5-2-1-3-6-23)16-27(61)45-11-13-55(29(63)18-58-22-51-31-34(58)53-38(43)54-35(31)64)15-26(60)44-10-8-25(59)52-24(36(65)66)7-4-9-46-37(41)42/h1-3,5-6,20-22,24H,4,7-19H2,(H,44,60)(H,45,61)(H,47,67)(H,52,59)(H,65,66)(H2,40,48,49)(H4,41,42,46)(H3,43,53,54,64)/t24-/m0/s1
• InChIKey: RWGRKGJNLTZDIH-DEOSSOPVSA-N
• XLogP: -4.05
• TPSA: 427.16 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 19
• Rotatable Bonds: 25
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	945.96
LogP ≤ 5	-4.05
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[2-[[2-[[2-(6-aminopurin-9-yl)acetyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]acetyl]amino]ethyl]amino]acetyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of (2S)-2-[3-[[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[2-[[2-[[2-(6-aminopurin-9-yl)acetyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]acetyl]amino]ethyl]amino]acetyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid (CID 135451923) is (2S)-2-[3-[[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[2-[[2-[[2-(6-aminopurin-9-yl)acetyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]acetyl]amino]ethyl]amino]acetyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid.

What is the SMILES notation for (2S)-2-[3-[[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[2-[[2-[[2-(6-aminopurin-9-yl)acetyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]acetyl]amino]ethyl]amino]acetyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid?

The canonical SMILES for (2S)-2-[3-[[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[2-[[2-[[2-(6-aminopurin-9-yl)acetyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]acetyl]amino]ethyl]amino]acetyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid is NC(N)=NCCC[C@H](NC(=O)CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)OCc1ccccc1)C(=O)Cn1cnc2c(N)ncnc21)C(=O)Cn1cnc2c(=O)[nH]c(N)nc21)C(=O)O.

What is the InChIKey of (2S)-2-[3-[[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[2-[[2-[[2-(6-aminopurin-9-yl)acetyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]acetyl]amino]ethyl]amino]acetyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid?

The InChIKey is RWGRKGJNLTZDIH-DEOSSOPVSA-N. The full InChI is InChI=1S/C39H51N19O10/c40-32-30-33(49-20-48-32)57(21-50-30)17-28(62)56(14-12-47-39(67)68-19-23-5-2-1-3-6-23)16-27(61)45-11-13-55(29(63)18-58-22-51-31-34(58)53-38(43)54-35(31)64)15-26(60)44-10-8-25(59)52-24(36(65)66)7-4-9-46-37(41)42/h1-3,5-6,20-22,24H,4,7-19H2,(H,44,60)(H,45,61)(H,47,67)(H,52,59)(H,65,66)(H2,40,48,49)(H4,41,42,46)(H3,43,53,54,64)/t24-/m0/s1.

What are the key properties of (2S)-2-[3-[[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[2-[[2-[[2-(6-aminopurin-9-yl)acetyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]acetyl]amino]ethyl]amino]acetyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid?

(2S)-2-[3-[[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[2-[[2-[[2-(6-aminopurin-9-yl)acetyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]acetyl]amino]ethyl]amino]acetyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 945.96 g/mol, XLogP of -4.05, 25 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-[[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[2-[[2-[[2-(6-aminopurin-9-yl)acetyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]acetyl]amino]ethyl]amino]acetyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 135451923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).