methyl N-[(2S)-1-[[(2S,3S)-3-hydroxy-4-[[[(2S)-5-methoxy-3,3-dimethyl-1,2-dihydropyrrole-2-carbonyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C38H50N6O6 — CID 170021381

About methyl N-[(2S)-1-[[(2S,3S)-3-hydroxy-4-[[[(2S)-5-methoxy-3,3-dimethyl-1,2-dihydropyrrole-2-carbonyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[[(2S,3S)-3-hydroxy-4-[[[(2S)-5-methoxy-3,3-dimethyl-1,2-dihydropyrrole-2-carbonyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 170021381) has the molecular formula C38H50N6O6 and a molecular weight of 686.85 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[(2S,3S)-3-hydroxy-4-[[[(2S)-5-methoxy-3,3-dimethyl-1,2-dihydropyrrole-2-carbonyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[[(2S,3S)-3-hydroxy-4-[[[(2S)-5-methoxy-3,3-dimethyl-1,2-dihydropyrrole-2-carbonyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 170021381
• Molecular Formula: C38H50N6O6
• Molecular Weight: 686.85 g/mol
• Exact Mass: 686.38
• IUPAC Name: methyl N-[(2S)-1-[[(2S,3S)-3-hydroxy-4-[[[(2S)-5-methoxy-3,3-dimethyl-1,2-dihydropyrrole-2-carbonyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@H]1NC(OC)=CC1(C)C)C(C)(C)C
• InChI: InChI=1S/C38H50N6O6/c1-37(2,3)32(42-36(48)50-7)34(46)40-29(21-25-13-9-8-10-14-25)30(45)24-44(43-35(47)33-38(4,5)22-31(41-33)49-6)23-26-16-18-27(19-17-26)28-15-11-12-20-39-28/h8-20,22,29-30,32-33,41,45H,21,23-24H2,1-7H3,(H,40,46)(H,42,48)(H,43,47)/t29-,30-,32+,33+/m0/s1
• InChIKey: RJFBUZZGRSKZRU-WIPDNJRWSA-N
• XLogP: 3.93
• TPSA: 154.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	686.85
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[[(2S,3S)-3-hydroxy-4-[[[(2S)-5-methoxy-3,3-dimethyl-1,2-dihydropyrrole-2-carbonyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[[(2S,3S)-3-hydroxy-4-[[[(2S)-5-methoxy-3,3-dimethyl-1,2-dihydropyrrole-2-carbonyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 170021381) is methyl N-[(2S)-1-[[(2S,3S)-3-hydroxy-4-[[[(2S)-5-methoxy-3,3-dimethyl-1,2-dihydropyrrole-2-carbonyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[[(2S,3S)-3-hydroxy-4-[[[(2S)-5-methoxy-3,3-dimethyl-1,2-dihydropyrrole-2-carbonyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[[(2S,3S)-3-hydroxy-4-[[[(2S)-5-methoxy-3,3-dimethyl-1,2-dihydropyrrole-2-carbonyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@H]1NC(OC)=CC1(C)C)C(C)(C)C.

What is the InChIKey of methyl N-[(2S)-1-[[(2S,3S)-3-hydroxy-4-[[[(2S)-5-methoxy-3,3-dimethyl-1,2-dihydropyrrole-2-carbonyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is RJFBUZZGRSKZRU-WIPDNJRWSA-N. The full InChI is InChI=1S/C38H50N6O6/c1-37(2,3)32(42-36(48)50-7)34(46)40-29(21-25-13-9-8-10-14-25)30(45)24-44(43-35(47)33-38(4,5)22-31(41-33)49-6)23-26-16-18-27(19-17-26)28-15-11-12-20-39-28/h8-20,22,29-30,32-33,41,45H,21,23-24H2,1-7H3,(H,40,46)(H,42,48)(H,43,47)/t29-,30-,32+,33+/m0/s1.

What are the key properties of methyl N-[(2S)-1-[[(2S,3S)-3-hydroxy-4-[[[(2S)-5-methoxy-3,3-dimethyl-1,2-dihydropyrrole-2-carbonyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[[(2S,3S)-3-hydroxy-4-[[[(2S)-5-methoxy-3,3-dimethyl-1,2-dihydropyrrole-2-carbonyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 686.85 g/mol, XLogP of 3.93, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[[(2S,3S)-3-hydroxy-4-[[[(2S)-5-methoxy-3,3-dimethyl-1,2-dihydropyrrole-2-carbonyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 170021381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).