N-[(2S)-1-[[(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]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-6-amino-1-oxohexan-2-yl]-2-cyclohexyl-N'-hydroxybutanediamide

C42H69N13O10S — CID 16737457

About N-[(2S)-1-[[(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]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-6-amino-1-oxohexan-2-yl]-2-cyclohexyl-N'-hydroxybutanediamide

N-[(2S)-1-[[(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]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-6-amino-1-oxohexan-2-yl]-2-cyclohexyl-N'-hydroxybutanediamide (PubChem CID 16737457) has the molecular formula C42H69N13O10S and a molecular weight of 948.16 g/mol. Its IUPAC name is N-[(2S)-1-[[(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]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-6-amino-1-oxohexan-2-yl]-2-cyclohexyl-N'-hydroxybutanediamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(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]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-6-amino-1-oxohexan-2-yl]-2-cyclohexyl-N'-hydroxybutanediamide
• PubChem CID: 16737457
• Molecular Formula: C42H69N13O10S
• Molecular Weight: 948.16 g/mol
• Exact Mass: 947.50
• IUPAC Name: N-[(2S)-1-[[(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]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-6-amino-1-oxohexan-2-yl]-2-cyclohexyl-N'-hydroxybutanediamide
• SMILES: NCCCC[C@H](NC(=O)C(CC(=O)NO)C1CCCCC1)C(=O)N[C@@H](Cc1cnc[nH]1)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/C42H69N13O10S/c43-16-8-6-13-29(51-39(61)27(19-34(57)55-65)25-10-2-1-3-11-25)41(63)52-30(18-26-20-45-24-49-26)40(62)48-21-35(58)47-22-36(59)50-28(38(44)60)12-7-9-17-46-33(56)15-5-4-14-32-37-31(23-66-32)53-42(64)54-37/h20,24-25,27-32,37,65H,1-19,21-23,43H2,(H2,44,60)(H,45,49)(H,46,56)(H,47,58)(H,48,62)(H,50,59)(H,51,61)(H,52,63)(H,55,57)(H2,53,54,64)/t27?,28-,29-,30-,31-,32-,37-/m0/s1
• InChIKey: QUSATNXLIRCIJL-MUXOGOENSA-N
• XLogP: -1.64
• TPSA: 362.85 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 13
• Rotatable Bonds: 30
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	948.16
LogP ≤ 5	-1.64
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	13

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 N-[(2S)-1-[[(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]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-6-amino-1-oxohexan-2-yl]-2-cyclohexyl-N'-hydroxybutanediamide?

The IUPAC name of N-[(2S)-1-[[(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]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-6-amino-1-oxohexan-2-yl]-2-cyclohexyl-N'-hydroxybutanediamide (CID 16737457) is N-[(2S)-1-[[(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]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-6-amino-1-oxohexan-2-yl]-2-cyclohexyl-N'-hydroxybutanediamide.

What is the SMILES notation for N-[(2S)-1-[[(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]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-6-amino-1-oxohexan-2-yl]-2-cyclohexyl-N'-hydroxybutanediamide?

The canonical SMILES for N-[(2S)-1-[[(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]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-6-amino-1-oxohexan-2-yl]-2-cyclohexyl-N'-hydroxybutanediamide is NCCCC[C@H](NC(=O)C(CC(=O)NO)C1CCCCC1)C(=O)N[C@@H](Cc1cnc[nH]1)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 N-[(2S)-1-[[(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]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-6-amino-1-oxohexan-2-yl]-2-cyclohexyl-N'-hydroxybutanediamide?

The InChIKey is QUSATNXLIRCIJL-MUXOGOENSA-N. The full InChI is InChI=1S/C42H69N13O10S/c43-16-8-6-13-29(51-39(61)27(19-34(57)55-65)25-10-2-1-3-11-25)41(63)52-30(18-26-20-45-24-49-26)40(62)48-21-35(58)47-22-36(59)50-28(38(44)60)12-7-9-17-46-33(56)15-5-4-14-32-37-31(23-66-32)53-42(64)54-37/h20,24-25,27-32,37,65H,1-19,21-23,43H2,(H2,44,60)(H,45,49)(H,46,56)(H,47,58)(H,48,62)(H,50,59)(H,51,61)(H,52,63)(H,55,57)(H2,53,54,64)/t27?,28-,29-,30-,31-,32-,37-/m0/s1.

What are the key properties of N-[(2S)-1-[[(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]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-6-amino-1-oxohexan-2-yl]-2-cyclohexyl-N'-hydroxybutanediamide?

N-[(2S)-1-[[(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]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-6-amino-1-oxohexan-2-yl]-2-cyclohexyl-N'-hydroxybutanediamide has a molecular weight of 948.16 g/mol, XLogP of -1.64, 30 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(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]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-6-amino-1-oxohexan-2-yl]-2-cyclohexyl-N'-hydroxybutanediamide is sourced from PubChem (CID 16737457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).