(2S)-N-[(2R)-6-acetamido-1-amino-1-oxohexan-2-yl]-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R,3S)-2-acetamido-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxamide

C42H76N12O10 — CID 10213171

About (2S)-N-[(2R)-6-acetamido-1-amino-1-oxohexan-2-yl]-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R,3S)-2-acetamido-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxamide

(2S)-N-[(2R)-6-acetamido-1-amino-1-oxohexan-2-yl]-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R,3S)-2-acetamido-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxamide (PubChem CID 10213171) has the molecular formula C42H76N12O10 and a molecular weight of 909.14 g/mol. Its IUPAC name is (2S)-N-[(2R)-6-acetamido-1-amino-1-oxohexan-2-yl]-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R,3S)-2-acetamido-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(2R)-6-acetamido-1-amino-1-oxohexan-2-yl]-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R,3S)-2-acetamido-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 10213171
• Molecular Formula: C42H76N12O10
• Molecular Weight: 909.14 g/mol
• Exact Mass: 908.58
• IUPAC Name: (2S)-N-[(2R)-6-acetamido-1-amino-1-oxohexan-2-yl]-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R,3S)-2-acetamido-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxamide
• SMILES: CCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(C)=O)[C@@H](C)CC)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](CCCCNC(C)=O)C(N)=O)[C@@H](C)CC
• InChI: InChI=1S/C42H76N12O10/c1-9-16-29(50-40(63)34(25(6)55)53-39(62)32(23(4)10-2)48-27(8)57)36(59)52-33(24(5)11-3)38(61)51-30(18-14-21-47-42(44)45)41(64)54-22-15-19-31(54)37(60)49-28(35(43)58)17-12-13-20-46-26(7)56/h23-25,28-34,55H,9-22H2,1-8H3,(H2,43,58)(H,46,56)(H,48,57)(H,49,60)(H,50,63)(H,51,61)(H,52,59)(H,53,62)(H4,44,45,47)/t23-,24-,25+,28+,29-,30-,31-,32+,33-,34-/m0/s1
• InChIKey: LEEDXVZMZMKMOW-IKMIUILGSA-N
• XLogP: -1.98
• TPSA: 351.73 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 11
• Rotatable Bonds: 29
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	909.14
LogP ≤ 5	-1.98
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	11

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)-N-[(2R)-6-acetamido-1-amino-1-oxohexan-2-yl]-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R,3S)-2-acetamido-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[(2R)-6-acetamido-1-amino-1-oxohexan-2-yl]-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R,3S)-2-acetamido-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxamide (CID 10213171) is (2S)-N-[(2R)-6-acetamido-1-amino-1-oxohexan-2-yl]-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R,3S)-2-acetamido-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[(2R)-6-acetamido-1-amino-1-oxohexan-2-yl]-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R,3S)-2-acetamido-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[(2R)-6-acetamido-1-amino-1-oxohexan-2-yl]-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R,3S)-2-acetamido-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxamide is CCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(C)=O)[C@@H](C)CC)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](CCCCNC(C)=O)C(N)=O)[C@@H](C)CC.

What is the InChIKey of (2S)-N-[(2R)-6-acetamido-1-amino-1-oxohexan-2-yl]-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R,3S)-2-acetamido-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxamide?

The InChIKey is LEEDXVZMZMKMOW-IKMIUILGSA-N. The full InChI is InChI=1S/C42H76N12O10/c1-9-16-29(50-40(63)34(25(6)55)53-39(62)32(23(4)10-2)48-27(8)57)36(59)52-33(24(5)11-3)38(61)51-30(18-14-21-47-42(44)45)41(64)54-22-15-19-31(54)37(60)49-28(35(43)58)17-12-13-20-46-26(7)56/h23-25,28-34,55H,9-22H2,1-8H3,(H2,43,58)(H,46,56)(H,48,57)(H,49,60)(H,50,63)(H,51,61)(H,52,59)(H,53,62)(H4,44,45,47)/t23-,24-,25+,28+,29-,30-,31-,32+,33-,34-/m0/s1.

What are the key properties of (2S)-N-[(2R)-6-acetamido-1-amino-1-oxohexan-2-yl]-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R,3S)-2-acetamido-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxamide?

(2S)-N-[(2R)-6-acetamido-1-amino-1-oxohexan-2-yl]-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R,3S)-2-acetamido-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxamide has a molecular weight of 909.14 g/mol, XLogP of -1.98, 29 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2R)-6-acetamido-1-amino-1-oxohexan-2-yl]-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R,3S)-2-acetamido-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 10213171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).