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

C40H53N19O10 — CID 135531417

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

methyl (2S)-2-[3-[[2-[2-[[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoate (PubChem CID 135531417) has the molecular formula C40H53N19O10 and a molecular weight of 959.99 g/mol. Its IUPAC name is methyl (2S)-2-[3-[[2-[2-[[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[3-[[2-[2-[[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoate
• PubChem CID: 135531417
• Molecular Formula: C40H53N19O10
• Molecular Weight: 959.99 g/mol
• Exact Mass: 959.42
• IUPAC Name: methyl (2S)-2-[3-[[2-[2-[[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoate
• SMILES: COC(=O)[C@H](CCCN=C(N)N)NC(=O)CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)OCc1ccccc1)C(=O)Cn1cnc2c(=O)[nH]c(N)nc21)C(=O)Cn1cnc2c(N)ncnc21
• InChI: InChI=1S/C40H53N19O10/c1-68-37(66)25(8-5-10-47-38(42)43)53-26(60)9-11-45-27(61)16-56(29(63)18-58-22-51-31-33(41)49-21-50-34(31)58)14-12-46-28(62)17-57(15-13-48-40(67)69-20-24-6-3-2-4-7-24)30(64)19-59-23-52-32-35(59)54-39(44)55-36(32)65/h2-4,6-7,21-23,25H,5,8-20H2,1H3,(H,45,61)(H,46,62)(H,48,67)(H,53,60)(H2,41,49,50)(H4,42,43,47)(H3,44,54,55,65)/t25-/m0/s1
• InChIKey: ZLVDUTOVSOIRCR-VWLOTQADSA-N
• XLogP: -3.96
• TPSA: 416.16 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 20
• Rotatable Bonds: 25
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	959.99
LogP ≤ 5	-3.96
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	20

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

The IUPAC name of methyl (2S)-2-[3-[[2-[2-[[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoate (CID 135531417) is methyl (2S)-2-[3-[[2-[2-[[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoate.

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

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

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

The InChIKey is ZLVDUTOVSOIRCR-VWLOTQADSA-N. The full InChI is InChI=1S/C40H53N19O10/c1-68-37(66)25(8-5-10-47-38(42)43)53-26(60)9-11-45-27(61)16-56(29(63)18-58-22-51-31-33(41)49-21-50-34(31)58)14-12-46-28(62)17-57(15-13-48-40(67)69-20-24-6-3-2-4-7-24)30(64)19-59-23-52-32-35(59)54-39(44)55-36(32)65/h2-4,6-7,21-23,25H,5,8-20H2,1H3,(H,45,61)(H,46,62)(H,48,67)(H,53,60)(H2,41,49,50)(H4,42,43,47)(H3,44,54,55,65)/t25-/m0/s1.

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

methyl (2S)-2-[3-[[2-[2-[[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoate has a molecular weight of 959.99 g/mol, XLogP of -3.96, 25 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[3-[[2-[2-[[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]acetyl]amino]ethyl-[2-(6-aminopurin-9-yl)acetyl]amino]acetyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoate is sourced from PubChem (CID 135531417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).