(2S,3S,4R,5R)-N-[6-[[(2R)-6-amino-1-[[8-[[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carboxamide

C42H74N18O9 — CID 25190784

About (2S,3S,4R,5R)-N-[6-[[(2R)-6-amino-1-[[8-[[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carboxamide

(2S,3S,4R,5R)-N-[6-[[(2R)-6-amino-1-[[8-[[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carboxamide (PubChem CID 25190784) has the molecular formula C42H74N18O9 and a molecular weight of 975.17 g/mol. Its IUPAC name is (2S,3S,4R,5R)-N-[6-[[(2R)-6-amino-1-[[8-[[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3S,4R,5R)-N-[6-[[(2R)-6-amino-1-[[8-[[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carboxamide
• PubChem CID: 25190784
• Molecular Formula: C42H74N18O9
• Molecular Weight: 975.17 g/mol
• Exact Mass: 974.59
• IUPAC Name: (2S,3S,4R,5R)-N-[6-[[(2R)-6-amino-1-[[8-[[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carboxamide
• SMILES: NCCCC[C@@H](NC(=O)CCCCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(=O)NCCCCCCCC(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(N)=O
• InChI: InChI=1S/C42H74N18O9/c43-18-8-7-13-26(57-28(61)17-6-4-10-20-51-39(68)33-31(63)32(64)40(69-33)60-24-56-30-34(44)54-23-55-36(30)60)37(66)50-19-9-3-1-2-5-16-29(62)58-27(15-12-22-53-42(48)49)38(67)59-25(35(45)65)14-11-21-52-41(46)47/h23-27,31-33,40,63-64H,1-22,43H2,(H2,45,65)(H,50,66)(H,51,68)(H,57,61)(H,58,62)(H,59,67)(H2,44,54,55)(H4,46,47,52)(H4,48,49,53)/t25-,26-,27-,31+,32-,33+,40-/m1/s1
• InChIKey: USTJOCLNMJUQHM-RGVWGEFISA-N
• XLogP: -3.66
• TPSA: 462.72 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 17
• Rotatable Bonds: 34
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	975.17
LogP ≤ 5	-3.66
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	17

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,3S,4R,5R)-N-[6-[[(2R)-6-amino-1-[[8-[[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carboxamide?

The IUPAC name of (2S,3S,4R,5R)-N-[6-[[(2R)-6-amino-1-[[8-[[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carboxamide (CID 25190784) is (2S,3S,4R,5R)-N-[6-[[(2R)-6-amino-1-[[8-[[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carboxamide.

What is the SMILES notation for (2S,3S,4R,5R)-N-[6-[[(2R)-6-amino-1-[[8-[[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carboxamide?

The canonical SMILES for (2S,3S,4R,5R)-N-[6-[[(2R)-6-amino-1-[[8-[[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carboxamide is NCCCC[C@@H](NC(=O)CCCCCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(=O)NCCCCCCCC(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCN=C(N)N)C(N)=O.

What is the InChIKey of (2S,3S,4R,5R)-N-[6-[[(2R)-6-amino-1-[[8-[[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carboxamide?

The InChIKey is USTJOCLNMJUQHM-RGVWGEFISA-N. The full InChI is InChI=1S/C42H74N18O9/c43-18-8-7-13-26(57-28(61)17-6-4-10-20-51-39(68)33-31(63)32(64)40(69-33)60-24-56-30-34(44)54-23-55-36(30)60)37(66)50-19-9-3-1-2-5-16-29(62)58-27(15-12-22-53-42(48)49)38(67)59-25(35(45)65)14-11-21-52-41(46)47/h23-27,31-33,40,63-64H,1-22,43H2,(H2,45,65)(H,50,66)(H,51,68)(H,57,61)(H,58,62)(H,59,67)(H2,44,54,55)(H4,46,47,52)(H4,48,49,53)/t25-,26-,27-,31+,32-,33+,40-/m1/s1.

What are the key properties of (2S,3S,4R,5R)-N-[6-[[(2R)-6-amino-1-[[8-[[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carboxamide?

(2S,3S,4R,5R)-N-[6-[[(2R)-6-amino-1-[[8-[[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carboxamide has a molecular weight of 975.17 g/mol, XLogP of -3.66, 34 rotatable bonds, 14 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5R)-N-[6-[[(2R)-6-amino-1-[[8-[[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carboxamide is sourced from PubChem (CID 25190784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).