methyl (2S)-2-[6-[[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]hexanoylamino]-5-(diaminomethylideneamino)pentanoate

C43H59N19O10 — CID 135427046

About methyl (2S)-2-[6-[[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]hexanoylamino]-5-(diaminomethylideneamino)pentanoate

methyl (2S)-2-[6-[[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]hexanoylamino]-5-(diaminomethylideneamino)pentanoate (PubChem CID 135427046) has the molecular formula C43H59N19O10 and a molecular weight of 1002.07 g/mol. Its IUPAC name is methyl (2S)-2-[6-[[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]hexanoylamino]-5-(diaminomethylideneamino)pentanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[6-[[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]hexanoylamino]-5-(diaminomethylideneamino)pentanoate
• PubChem CID: 135427046
• Molecular Formula: C43H59N19O10
• Molecular Weight: 1002.07 g/mol
• Exact Mass: 1001.47
• IUPAC Name: methyl (2S)-2-[6-[[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]hexanoylamino]-5-(diaminomethylideneamino)pentanoate
• SMILES: COC(=O)[C@H](CCCN=C(N)N)NC(=O)CCCCCNC(=O)CN(CCNC(=O)CN(CCNC(=O)OCc1ccccc1)C(=O)Cn1cnc2c(=O)[nH]c(N)nc21)C(=O)Cn1cnc2c(N)ncnc21
• InChI: InChI=1S/C43H59N19O10/c1-71-40(69)28(11-8-14-50-41(45)46)56-29(63)12-6-3-7-13-48-30(64)19-59(32(66)21-61-25-54-34-36(44)52-24-53-37(34)61)17-15-49-31(65)20-60(18-16-51-43(70)72-23-27-9-4-2-5-10-27)33(67)22-62-26-55-35-38(62)57-42(47)58-39(35)68/h2,4-5,9-10,24-26,28H,3,6-8,11-23H2,1H3,(H,48,64)(H,49,65)(H,51,70)(H,56,63)(H2,44,52,53)(H4,45,46,50)(H3,47,57,58,68)/t28-/m0/s1
• InChIKey: VHDMYJBVGPBEAY-NDEPHWFRSA-N
• XLogP: -2.79
• TPSA: 416.16 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 20
• Rotatable Bonds: 28
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1002.07
LogP ≤ 5	-2.79
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-[6-[[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]hexanoylamino]-5-(diaminomethylideneamino)pentanoate?

The IUPAC name of methyl (2S)-2-[6-[[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]hexanoylamino]-5-(diaminomethylideneamino)pentanoate (CID 135427046) is methyl (2S)-2-[6-[[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]hexanoylamino]-5-(diaminomethylideneamino)pentanoate.

What is the SMILES notation for methyl (2S)-2-[6-[[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]hexanoylamino]-5-(diaminomethylideneamino)pentanoate?

The canonical SMILES for methyl (2S)-2-[6-[[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]hexanoylamino]-5-(diaminomethylideneamino)pentanoate is COC(=O)[C@H](CCCN=C(N)N)NC(=O)CCCCCNC(=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-[6-[[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]hexanoylamino]-5-(diaminomethylideneamino)pentanoate?

The InChIKey is VHDMYJBVGPBEAY-NDEPHWFRSA-N. The full InChI is InChI=1S/C43H59N19O10/c1-71-40(69)28(11-8-14-50-41(45)46)56-29(63)12-6-3-7-13-48-30(64)19-59(32(66)21-61-25-54-34-36(44)52-24-53-37(34)61)17-15-49-31(65)20-60(18-16-51-43(70)72-23-27-9-4-2-5-10-27)33(67)22-62-26-55-35-38(62)57-42(47)58-39(35)68/h2,4-5,9-10,24-26,28H,3,6-8,11-23H2,1H3,(H,48,64)(H,49,65)(H,51,70)(H,56,63)(H2,44,52,53)(H4,45,46,50)(H3,47,57,58,68)/t28-/m0/s1.

What are the key properties of methyl (2S)-2-[6-[[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]hexanoylamino]-5-(diaminomethylideneamino)pentanoate?

methyl (2S)-2-[6-[[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]hexanoylamino]-5-(diaminomethylideneamino)pentanoate has a molecular weight of 1002.07 g/mol, XLogP of -2.79, 28 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[6-[[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]hexanoylamino]-5-(diaminomethylideneamino)pentanoate is sourced from PubChem (CID 135427046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).