(2R,3R,4R,5S)-5-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-6-cyclohexyl-3,4-dihydroxy-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-2-propan-2-ylhexanamide

C43H71N7O7S — CID 10328131

About (2R,3R,4R,5S)-5-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-6-cyclohexyl-3,4-dihydroxy-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-2-propan-2-ylhexanamide

(2R,3R,4R,5S)-5-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-6-cyclohexyl-3,4-dihydroxy-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-2-propan-2-ylhexanamide (PubChem CID 10328131) has the molecular formula C43H71N7O7S and a molecular weight of 830.15 g/mol. Its IUPAC name is (2R,3R,4R,5S)-5-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-6-cyclohexyl-3,4-dihydroxy-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-2-propan-2-ylhexanamide.

Molecular Properties

• Compound Name: (2R,3R,4R,5S)-5-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-6-cyclohexyl-3,4-dihydroxy-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-2-propan-2-ylhexanamide
• PubChem CID: 10328131
• Molecular Formula: C43H71N7O7S
• Molecular Weight: 830.15 g/mol
• Exact Mass: 829.51
• IUPAC Name: (2R,3R,4R,5S)-5-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-6-cyclohexyl-3,4-dihydroxy-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-2-propan-2-ylhexanamide
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)NCc1ccccn1
• InChI: InChI=1S/C43H71N7O7S/c1-5-28(4)37(42(56)46-25-30-18-13-15-22-44-30)49-41(55)36(27(2)3)40(54)39(53)31(24-29-16-8-6-9-17-29)47-35(52)21-10-7-14-23-45-34(51)20-12-11-19-33-38-32(26-58-33)48-43(57)50-38/h13,15,18,22,27-29,31-33,36-40,53-54H,5-12,14,16-17,19-21,23-26H2,1-4H3,(H,45,51)(H,46,56)(H,47,52)(H,49,55)(H2,48,50,57)/t28-,31-,32-,33-,36+,37-,38-,39+,40+/m0/s1
• InChIKey: ZTAITGYNGSCEIH-PUTAZZTLSA-N
• XLogP: 4.08
• TPSA: 210.88 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 25
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.15
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-5-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-6-cyclohexyl-3,4-dihydroxy-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-2-propan-2-ylhexanamide?

The IUPAC name of (2R,3R,4R,5S)-5-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-6-cyclohexyl-3,4-dihydroxy-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-2-propan-2-ylhexanamide (CID 10328131) is (2R,3R,4R,5S)-5-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-6-cyclohexyl-3,4-dihydroxy-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-2-propan-2-ylhexanamide.

What is the SMILES notation for (2R,3R,4R,5S)-5-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-6-cyclohexyl-3,4-dihydroxy-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-2-propan-2-ylhexanamide?

The canonical SMILES for (2R,3R,4R,5S)-5-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-6-cyclohexyl-3,4-dihydroxy-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-2-propan-2-ylhexanamide is CC[C@H](C)[C@H](NC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)NCc1ccccn1.

What is the InChIKey of (2R,3R,4R,5S)-5-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-6-cyclohexyl-3,4-dihydroxy-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-2-propan-2-ylhexanamide?

The InChIKey is ZTAITGYNGSCEIH-PUTAZZTLSA-N. The full InChI is InChI=1S/C43H71N7O7S/c1-5-28(4)37(42(56)46-25-30-18-13-15-22-44-30)49-41(55)36(27(2)3)40(54)39(53)31(24-29-16-8-6-9-17-29)47-35(52)21-10-7-14-23-45-34(51)20-12-11-19-33-38-32(26-58-33)48-43(57)50-38/h13,15,18,22,27-29,31-33,36-40,53-54H,5-12,14,16-17,19-21,23-26H2,1-4H3,(H,45,51)(H,46,56)(H,47,52)(H,49,55)(H2,48,50,57)/t28-,31-,32-,33-,36+,37-,38-,39+,40+/m0/s1.

What are the key properties of (2R,3R,4R,5S)-5-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-6-cyclohexyl-3,4-dihydroxy-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-2-propan-2-ylhexanamide?

(2R,3R,4R,5S)-5-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-6-cyclohexyl-3,4-dihydroxy-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-2-propan-2-ylhexanamide has a molecular weight of 830.15 g/mol, XLogP of 4.08, 25 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R,5S)-5-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-6-cyclohexyl-3,4-dihydroxy-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-2-propan-2-ylhexanamide is sourced from PubChem (CID 10328131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).