methyl N-[(2S)-1-[2-[5-[4-[4-[[(1R,2R)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclopentyl]carbamoyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C39H51N7O7 — CID 58185276

About methyl N-[(2S)-1-[2-[5-[4-[4-[[(1R,2R)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclopentyl]carbamoyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[2-[5-[4-[4-[[(1R,2R)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclopentyl]carbamoyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 58185276) has the molecular formula C39H51N7O7 and a molecular weight of 729.88 g/mol. Its IUPAC name is methyl N-[(2S)-1-[2-[5-[4-[4-[[(1R,2R)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclopentyl]carbamoyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[2-[5-[4-[4-[[(1R,2R)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclopentyl]carbamoyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 58185276
• Molecular Formula: C39H51N7O7
• Molecular Weight: 729.88 g/mol
• Exact Mass: 729.38
• IUPAC Name: methyl N-[(2S)-1-[2-[5-[4-[4-[[(1R,2R)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclopentyl]carbamoyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N[C@@H]1CCC[C@H]1NC(=O)c1ccc(-c2ccc(-c3cnc(C4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)cc2)cc1)C(C)C
• InChI: InChI=1S/C39H51N7O7/c1-22(2)32(44-38(50)52-5)36(48)43-29-10-7-9-28(29)42-35(47)27-18-14-25(15-19-27)24-12-16-26(17-13-24)30-21-40-34(41-30)31-11-8-20-46(31)37(49)33(23(3)4)45-39(51)53-6/h12-19,21-23,28-29,31-33H,7-11,20H2,1-6H3,(H,40,41)(H,42,47)(H,43,48)(H,44,50)(H,45,51)/t28-,29-,31?,32+,33+/m1/s1
• InChIKey: DUOISWLDSUJIRI-DUKMHRSTSA-N
• XLogP: 4.94
• TPSA: 183.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	729.88
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[2-[5-[4-[4-[[(1R,2R)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclopentyl]carbamoyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[2-[5-[4-[4-[[(1R,2R)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclopentyl]carbamoyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 58185276) is methyl N-[(2S)-1-[2-[5-[4-[4-[[(1R,2R)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclopentyl]carbamoyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[2-[5-[4-[4-[[(1R,2R)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclopentyl]carbamoyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[2-[5-[4-[4-[[(1R,2R)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclopentyl]carbamoyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N[C@@H]1CCC[C@H]1NC(=O)c1ccc(-c2ccc(-c3cnc(C4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)cc2)cc1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[2-[5-[4-[4-[[(1R,2R)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclopentyl]carbamoyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is DUOISWLDSUJIRI-DUKMHRSTSA-N. The full InChI is InChI=1S/C39H51N7O7/c1-22(2)32(44-38(50)52-5)36(48)43-29-10-7-9-28(29)42-35(47)27-18-14-25(15-19-27)24-12-16-26(17-13-24)30-21-40-34(41-30)31-11-8-20-46(31)37(49)33(23(3)4)45-39(51)53-6/h12-19,21-23,28-29,31-33H,7-11,20H2,1-6H3,(H,40,41)(H,42,47)(H,43,48)(H,44,50)(H,45,51)/t28-,29-,31?,32+,33+/m1/s1.

What are the key properties of methyl N-[(2S)-1-[2-[5-[4-[4-[[(1R,2R)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclopentyl]carbamoyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[2-[5-[4-[4-[[(1R,2R)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclopentyl]carbamoyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 729.88 g/mol, XLogP of 4.94, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[2-[5-[4-[4-[[(1R,2R)-2-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclopentyl]carbamoyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58185276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).