N-[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-[2-[2-[2-[2-[[4-(3-hydroxy-4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)butyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-1-oxohexan-2-yl]-4-azidobenzamide

C51H71N9O13S — CID 166636015

About N-[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-[2-[2-[2-[2-[[4-(3-hydroxy-4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)butyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-1-oxohexan-2-yl]-4-azidobenzamide

N-[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-[2-[2-[2-[2-[[4-(3-hydroxy-4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)butyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-1-oxohexan-2-yl]-4-azidobenzamide (PubChem CID 166636015) has the molecular formula C51H71N9O13S and a molecular weight of 1050.25 g/mol. Its IUPAC name is N-[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-[2-[2-[2-[2-[[4-(3-hydroxy-4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)butyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-1-oxohexan-2-yl]-4-azidobenzamide.

Molecular Properties

• Compound Name: N-[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-[2-[2-[2-[2-[[4-(3-hydroxy-4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)butyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-1-oxohexan-2-yl]-4-azidobenzamide
• PubChem CID: 166636015
• Molecular Formula: C51H71N9O13S
• Molecular Weight: 1050.25 g/mol
• Exact Mass: 1049.49
• IUPAC Name: N-[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-[2-[2-[2-[2-[[4-(3-hydroxy-4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)butyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-1-oxohexan-2-yl]-4-azidobenzamide
• SMILES: COc1ccc(CC(CCNC(=O)COCCOCCOCCNC(=O)[C@H](CCCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)NC(=O)c2ccc(N=[N+]=[N-])cc2)c2cc(OC)c(OC)c(OC)c2)cc1O
• InChI: InChI=1S/C51H71N9O13S/c1-67-41-17-12-33(28-40(41)61)27-35(36-29-42(68-2)48(70-4)43(30-36)69-3)18-20-54-46(63)31-73-26-25-72-24-23-71-22-21-55-50(65)38(56-49(64)34-13-15-37(16-14-34)59-60-52)9-7-8-19-53-45(62)11-6-5-10-44-47-39(32-74-44)57-51(66)58-47/h12-17,28-30,35,38-39,44,47,61H,5-11,18-27,31-32H2,1-4H3,(H,53,62)(H,54,63)(H,55,65)(H,56,64)(H2,57,58,66)/t35?,38-,39-,44-,47-/m0/s1
• InChIKey: NRHILZDMHSPZGP-PRXTYDFYSA-N
• XLogP: 5.18
• TPSA: 291.13 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 35
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1050.25
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-[2-[2-[2-[2-[[4-(3-hydroxy-4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)butyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-1-oxohexan-2-yl]-4-azidobenzamide?

The IUPAC name of N-[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-[2-[2-[2-[2-[[4-(3-hydroxy-4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)butyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-1-oxohexan-2-yl]-4-azidobenzamide (CID 166636015) is N-[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-[2-[2-[2-[2-[[4-(3-hydroxy-4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)butyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-1-oxohexan-2-yl]-4-azidobenzamide.

What is the SMILES notation for N-[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-[2-[2-[2-[2-[[4-(3-hydroxy-4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)butyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-1-oxohexan-2-yl]-4-azidobenzamide?

The canonical SMILES for N-[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-[2-[2-[2-[2-[[4-(3-hydroxy-4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)butyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-1-oxohexan-2-yl]-4-azidobenzamide is COc1ccc(CC(CCNC(=O)COCCOCCOCCNC(=O)[C@H](CCCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)NC(=O)c2ccc(N=[N+]=[N-])cc2)c2cc(OC)c(OC)c(OC)c2)cc1O.

What is the InChIKey of N-[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-[2-[2-[2-[2-[[4-(3-hydroxy-4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)butyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-1-oxohexan-2-yl]-4-azidobenzamide?

The InChIKey is NRHILZDMHSPZGP-PRXTYDFYSA-N. The full InChI is InChI=1S/C51H71N9O13S/c1-67-41-17-12-33(28-40(41)61)27-35(36-29-42(68-2)48(70-4)43(30-36)69-3)18-20-54-46(63)31-73-26-25-72-24-23-71-22-21-55-50(65)38(56-49(64)34-13-15-37(16-14-34)59-60-52)9-7-8-19-53-45(62)11-6-5-10-44-47-39(32-74-44)57-51(66)58-47/h12-17,28-30,35,38-39,44,47,61H,5-11,18-27,31-32H2,1-4H3,(H,53,62)(H,54,63)(H,55,65)(H,56,64)(H2,57,58,66)/t35?,38-,39-,44-,47-/m0/s1.

What are the key properties of N-[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-[2-[2-[2-[2-[[4-(3-hydroxy-4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)butyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-1-oxohexan-2-yl]-4-azidobenzamide?

N-[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-[2-[2-[2-[2-[[4-(3-hydroxy-4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)butyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-1-oxohexan-2-yl]-4-azidobenzamide has a molecular weight of 1050.25 g/mol, XLogP of 5.18, 35 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-[2-[2-[2-[2-[[4-(3-hydroxy-4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)butyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-1-oxohexan-2-yl]-4-azidobenzamide is sourced from PubChem (CID 166636015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).