4-[(2S)-2-amino-3-[(3,4-dimethoxyphenyl)methyl-[(1S)-1-[5-(2-isocyanophenyl)-1H-imidazol-2-yl]ethyl]amino]-3-oxopropyl]-3,5-dimethylbenzamide;tert-butyl N-[(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-1-[(3,4-dimethoxyphenyl)methyl-[(1S)-1-[5-(2-isocyanophenyl)-1H-imidazol-2-yl]ethyl]amino]-1-oxopropan-2-yl]carbamate

C71H80N12O10 — CID 162005734

About 4-[(2S)-2-amino-3-[(3,4-dimethoxyphenyl)methyl-[(1S)-1-[5-(2-isocyanophenyl)-1H-imidazol-2-yl]ethyl]amino]-3-oxopropyl]-3,5-dimethylbenzamide;tert-butyl N-[(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-1-[(3,4-dimethoxyphenyl)methyl-[(1S)-1-[5-(2-isocyanophenyl)-1H-imidazol-2-yl]ethyl]amino]-1-oxopropan-2-yl]carbamate

4-[(2S)-2-amino-3-[(3,4-dimethoxyphenyl)methyl-[(1S)-1-[5-(2-isocyanophenyl)-1H-imidazol-2-yl]ethyl]amino]-3-oxopropyl]-3,5-dimethylbenzamide;tert-butyl N-[(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-1-[(3,4-dimethoxyphenyl)methyl-[(1S)-1-[5-(2-isocyanophenyl)-1H-imidazol-2-yl]ethyl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 162005734) has the molecular formula C71H80N12O10 and a molecular weight of 1261.49 g/mol. Its IUPAC name is 4-[(2S)-2-amino-3-[(3,4-dimethoxyphenyl)methyl-[(1S)-1-[5-(2-isocyanophenyl)-1H-imidazol-2-yl]ethyl]amino]-3-oxopropyl]-3,5-dimethylbenzamide;tert-butyl N-[(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-1-[(3,4-dimethoxyphenyl)methyl-[(1S)-1-[5-(2-isocyanophenyl)-1H-imidazol-2-yl]ethyl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: 4-[(2S)-2-amino-3-[(3,4-dimethoxyphenyl)methyl-[(1S)-1-[5-(2-isocyanophenyl)-1H-imidazol-2-yl]ethyl]amino]-3-oxopropyl]-3,5-dimethylbenzamide;tert-butyl N-[(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-1-[(3,4-dimethoxyphenyl)methyl-[(1S)-1-[5-(2-isocyanophenyl)-1H-imidazol-2-yl]ethyl]amino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 162005734
• Molecular Formula: C71H80N12O10
• Molecular Weight: 1261.49 g/mol
• Exact Mass: 1260.61
• IUPAC Name: 4-[(2S)-2-amino-3-[(3,4-dimethoxyphenyl)methyl-[(1S)-1-[5-(2-isocyanophenyl)-1H-imidazol-2-yl]ethyl]amino]-3-oxopropyl]-3,5-dimethylbenzamide;tert-butyl N-[(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-1-[(3,4-dimethoxyphenyl)methyl-[(1S)-1-[5-(2-isocyanophenyl)-1H-imidazol-2-yl]ethyl]amino]-1-oxopropan-2-yl]carbamate
• SMILES: [C-]#[N+]c1ccccc1-c1cnc([C@H](C)N(Cc2ccc(OC)c(OC)c2)C(=O)[C@@H](N)Cc2c(C)cc(C(N)=O)cc2C)[nH]1.[C-]#[N+]c1ccccc1-c1cnc([C@H](C)N(Cc2ccc(OC)c(OC)c2)C(=O)[C@H](Cc2c(C)cc(C(N)=O)cc2C)NC(=O)OC(C)(C)C)[nH]1
• InChI: InChI=1S/C38H44N6O6.C33H36N6O4/c1-22-16-26(34(39)45)17-23(2)28(22)19-30(43-37(47)50-38(4,5)6)36(46)44(21-25-14-15-32(48-8)33(18-25)49-9)24(3)35-41-20-31(42-35)27-12-10-11-13-29(27)40-7;1-19-13-23(31(35)40)14-20(2)25(19)16-26(34)33(41)39(18-22-11-12-29(42-5)30(15-22)43-6)21(3)32-37-17-28(38-32)24-9-7-8-10-27(24)36-4/h10-18,20,24,30H,19,21H2,1-6,8-9H3,(H2,39,45)(H,41,42)(H,43,47);7-15,17,21,26H,16,18,34H2,1-3,5-6H3,(H2,35,40)(H,37,38)/t24-,30-;21-,26-/m00/s1
• InChIKey: YSUPVMKELSKKIP-YCRIXZIFSA-N
• XLogP: 11.61
• TPSA: 294.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1261.49
LogP ≤ 5	11.61
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-amino-3-[(3,4-dimethoxyphenyl)methyl-[(1S)-1-[5-(2-isocyanophenyl)-1H-imidazol-2-yl]ethyl]amino]-3-oxopropyl]-3,5-dimethylbenzamide;tert-butyl N-[(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-1-[(3,4-dimethoxyphenyl)methyl-[(1S)-1-[5-(2-isocyanophenyl)-1H-imidazol-2-yl]ethyl]amino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of 4-[(2S)-2-amino-3-[(3,4-dimethoxyphenyl)methyl-[(1S)-1-[5-(2-isocyanophenyl)-1H-imidazol-2-yl]ethyl]amino]-3-oxopropyl]-3,5-dimethylbenzamide;tert-butyl N-[(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-1-[(3,4-dimethoxyphenyl)methyl-[(1S)-1-[5-(2-isocyanophenyl)-1H-imidazol-2-yl]ethyl]amino]-1-oxopropan-2-yl]carbamate (CID 162005734) is 4-[(2S)-2-amino-3-[(3,4-dimethoxyphenyl)methyl-[(1S)-1-[5-(2-isocyanophenyl)-1H-imidazol-2-yl]ethyl]amino]-3-oxopropyl]-3,5-dimethylbenzamide;tert-butyl N-[(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-1-[(3,4-dimethoxyphenyl)methyl-[(1S)-1-[5-(2-isocyanophenyl)-1H-imidazol-2-yl]ethyl]amino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for 4-[(2S)-2-amino-3-[(3,4-dimethoxyphenyl)methyl-[(1S)-1-[5-(2-isocyanophenyl)-1H-imidazol-2-yl]ethyl]amino]-3-oxopropyl]-3,5-dimethylbenzamide;tert-butyl N-[(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-1-[(3,4-dimethoxyphenyl)methyl-[(1S)-1-[5-(2-isocyanophenyl)-1H-imidazol-2-yl]ethyl]amino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for 4-[(2S)-2-amino-3-[(3,4-dimethoxyphenyl)methyl-[(1S)-1-[5-(2-isocyanophenyl)-1H-imidazol-2-yl]ethyl]amino]-3-oxopropyl]-3,5-dimethylbenzamide;tert-butyl N-[(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-1-[(3,4-dimethoxyphenyl)methyl-[(1S)-1-[5-(2-isocyanophenyl)-1H-imidazol-2-yl]ethyl]amino]-1-oxopropan-2-yl]carbamate is [C-]#[N+]c1ccccc1-c1cnc([C@H](C)N(Cc2ccc(OC)c(OC)c2)C(=O)[C@@H](N)Cc2c(C)cc(C(N)=O)cc2C)[nH]1.[C-]#[N+]c1ccccc1-c1cnc([C@H](C)N(Cc2ccc(OC)c(OC)c2)C(=O)[C@H](Cc2c(C)cc(C(N)=O)cc2C)NC(=O)OC(C)(C)C)[nH]1.

What is the InChIKey of 4-[(2S)-2-amino-3-[(3,4-dimethoxyphenyl)methyl-[(1S)-1-[5-(2-isocyanophenyl)-1H-imidazol-2-yl]ethyl]amino]-3-oxopropyl]-3,5-dimethylbenzamide;tert-butyl N-[(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-1-[(3,4-dimethoxyphenyl)methyl-[(1S)-1-[5-(2-isocyanophenyl)-1H-imidazol-2-yl]ethyl]amino]-1-oxopropan-2-yl]carbamate?

The InChIKey is YSUPVMKELSKKIP-YCRIXZIFSA-N. The full InChI is InChI=1S/C38H44N6O6.C33H36N6O4/c1-22-16-26(34(39)45)17-23(2)28(22)19-30(43-37(47)50-38(4,5)6)36(46)44(21-25-14-15-32(48-8)33(18-25)49-9)24(3)35-41-20-31(42-35)27-12-10-11-13-29(27)40-7;1-19-13-23(31(35)40)14-20(2)25(19)16-26(34)33(41)39(18-22-11-12-29(42-5)30(15-22)43-6)21(3)32-37-17-28(38-32)24-9-7-8-10-27(24)36-4/h10-18,20,24,30H,19,21H2,1-6,8-9H3,(H2,39,45)(H,41,42)(H,43,47);7-15,17,21,26H,16,18,34H2,1-3,5-6H3,(H2,35,40)(H,37,38)/t24-,30-;21-,26-/m00/s1.

What are the key properties of 4-[(2S)-2-amino-3-[(3,4-dimethoxyphenyl)methyl-[(1S)-1-[5-(2-isocyanophenyl)-1H-imidazol-2-yl]ethyl]amino]-3-oxopropyl]-3,5-dimethylbenzamide;tert-butyl N-[(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-1-[(3,4-dimethoxyphenyl)methyl-[(1S)-1-[5-(2-isocyanophenyl)-1H-imidazol-2-yl]ethyl]amino]-1-oxopropan-2-yl]carbamate?

4-[(2S)-2-amino-3-[(3,4-dimethoxyphenyl)methyl-[(1S)-1-[5-(2-isocyanophenyl)-1H-imidazol-2-yl]ethyl]amino]-3-oxopropyl]-3,5-dimethylbenzamide;tert-butyl N-[(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-1-[(3,4-dimethoxyphenyl)methyl-[(1S)-1-[5-(2-isocyanophenyl)-1H-imidazol-2-yl]ethyl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 1261.49 g/mol, XLogP of 11.61, 23 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S)-2-amino-3-[(3,4-dimethoxyphenyl)methyl-[(1S)-1-[5-(2-isocyanophenyl)-1H-imidazol-2-yl]ethyl]amino]-3-oxopropyl]-3,5-dimethylbenzamide;tert-butyl N-[(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-1-[(3,4-dimethoxyphenyl)methyl-[(1S)-1-[5-(2-isocyanophenyl)-1H-imidazol-2-yl]ethyl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 162005734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).