(2S)-N-[(2S)-1-[[2-[[2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-amino-1-oxohexan-2-yl]-1-[2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]pyrrolidine-2-carboxamide

C39H67N11O10S — CID 11520784

About (2S)-N-[(2S)-1-[[2-[[2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-amino-1-oxohexan-2-yl]-1-[2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]pyrrolidine-2-carboxamide

(2S)-N-[(2S)-1-[[2-[[2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-amino-1-oxohexan-2-yl]-1-[2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]pyrrolidine-2-carboxamide (PubChem CID 11520784) has the molecular formula C39H67N11O10S and a molecular weight of 882.10 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[2-[[2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-amino-1-oxohexan-2-yl]-1-[2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[[2-[[2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-amino-1-oxohexan-2-yl]-1-[2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 11520784
• Molecular Formula: C39H67N11O10S
• Molecular Weight: 882.10 g/mol
• Exact Mass: 881.48
• IUPAC Name: (2S)-N-[(2S)-1-[[2-[[2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-amino-1-oxohexan-2-yl]-1-[2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]pyrrolidine-2-carboxamide
• SMILES: CC(C)CC(CC(=O)NO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(N)=O
• InChI: InChI=1S/C39H67N11O10S/c1-23(2)18-24(19-31(52)49-60)38(58)50-17-9-12-28(50)37(57)46-26(11-5-7-15-40)36(56)44-20-32(53)43-21-33(54)45-25(35(41)55)10-6-8-16-42-30(51)14-4-3-13-29-34-27(22-61-29)47-39(59)48-34/h23-29,34,60H,3-22,40H2,1-2H3,(H2,41,55)(H,42,51)(H,43,53)(H,44,56)(H,45,54)(H,46,57)(H,49,52)(H2,47,48,59)/t24?,25-,26-,27-,28-,29-,34-/m0/s1
• InChIKey: NXSZPXIEKOHEJI-QBCNZQLQSA-N
• XLogP: -1.64
• TPSA: 325.38 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 12
• Rotatable Bonds: 28
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	882.10
LogP ≤ 5	-1.64
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[[2-[[2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-amino-1-oxohexan-2-yl]-1-[2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[(2S)-1-[[2-[[2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-amino-1-oxohexan-2-yl]-1-[2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]pyrrolidine-2-carboxamide (CID 11520784) is (2S)-N-[(2S)-1-[[2-[[2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-amino-1-oxohexan-2-yl]-1-[2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[(2S)-1-[[2-[[2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-amino-1-oxohexan-2-yl]-1-[2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[(2S)-1-[[2-[[2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-amino-1-oxohexan-2-yl]-1-[2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]pyrrolidine-2-carboxamide is CC(C)CC(CC(=O)NO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(N)=O.

What is the InChIKey of (2S)-N-[(2S)-1-[[2-[[2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-amino-1-oxohexan-2-yl]-1-[2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]pyrrolidine-2-carboxamide?

The InChIKey is NXSZPXIEKOHEJI-QBCNZQLQSA-N. The full InChI is InChI=1S/C39H67N11O10S/c1-23(2)18-24(19-31(52)49-60)38(58)50-17-9-12-28(50)37(57)46-26(11-5-7-15-40)36(56)44-20-32(53)43-21-33(54)45-25(35(41)55)10-6-8-16-42-30(51)14-4-3-13-29-34-27(22-61-29)47-39(59)48-34/h23-29,34,60H,3-22,40H2,1-2H3,(H2,41,55)(H,42,51)(H,43,53)(H,44,56)(H,45,54)(H,46,57)(H,49,52)(H2,47,48,59)/t24?,25-,26-,27-,28-,29-,34-/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-[[2-[[2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-amino-1-oxohexan-2-yl]-1-[2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]pyrrolidine-2-carboxamide?

(2S)-N-[(2S)-1-[[2-[[2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-amino-1-oxohexan-2-yl]-1-[2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]pyrrolidine-2-carboxamide has a molecular weight of 882.10 g/mol, XLogP of -1.64, 28 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[[2-[[2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-amino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-amino-1-oxohexan-2-yl]-1-[2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 11520784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).