methyl N-[(2S)-1-[(2S)-2-[5-[(3S)-3-[[amino-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidin-2-yl]methylidene]amino]butan-2-yl]-1H-imidazol-2-yl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C32H54N8O6 — CID 163470190

About methyl N-[(2S)-1-[(2S)-2-[5-[(3S)-3-[[amino-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidin-2-yl]methylidene]amino]butan-2-yl]-1H-imidazol-2-yl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[(3S)-3-[[amino-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidin-2-yl]methylidene]amino]butan-2-yl]-1H-imidazol-2-yl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 163470190) has the molecular formula C32H54N8O6 and a molecular weight of 646.83 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[(3S)-3-[[amino-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidin-2-yl]methylidene]amino]butan-2-yl]-1H-imidazol-2-yl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[5-[(3S)-3-[[amino-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidin-2-yl]methylidene]amino]butan-2-yl]-1H-imidazol-2-yl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 163470190
• Molecular Formula: C32H54N8O6
• Molecular Weight: 646.83 g/mol
• Exact Mass: 646.42
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[(3S)-3-[[amino-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidin-2-yl]methylidene]amino]butan-2-yl]-1H-imidazol-2-yl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@@]1(C)/C(N)=N/[C@@H](C)C(C)c1cnc([C@]2(C)CCCN2C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]1)C(C)C
• InChI: InChI=1S/C32H54N8O6/c1-18(2)23(37-29(43)45-9)25(41)39-15-11-13-31(39,7)27(33)35-21(6)20(5)22-17-34-28(36-22)32(8)14-12-16-40(32)26(42)24(19(3)4)38-30(44)46-10/h17-21,23-24H,11-16H2,1-10H3,(H2,33,35)(H,34,36)(H,37,43)(H,38,44)/t20?,21-,23-,24-,31-,32-/m0/s1
• InChIKey: BVXUPGLUJIJFBG-VVMGEOGYSA-N
• XLogP: 3.24
• TPSA: 184.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.83
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[(3S)-3-[[amino-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidin-2-yl]methylidene]amino]butan-2-yl]-1H-imidazol-2-yl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[(3S)-3-[[amino-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidin-2-yl]methylidene]amino]butan-2-yl]-1H-imidazol-2-yl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 163470190) is methyl N-[(2S)-1-[(2S)-2-[5-[(3S)-3-[[amino-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidin-2-yl]methylidene]amino]butan-2-yl]-1H-imidazol-2-yl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-[(3S)-3-[[amino-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidin-2-yl]methylidene]amino]butan-2-yl]-1H-imidazol-2-yl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[(3S)-3-[[amino-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidin-2-yl]methylidene]amino]butan-2-yl]-1H-imidazol-2-yl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@@]1(C)/C(N)=N/[C@@H](C)C(C)c1cnc([C@]2(C)CCCN2C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[(3S)-3-[[amino-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidin-2-yl]methylidene]amino]butan-2-yl]-1H-imidazol-2-yl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is BVXUPGLUJIJFBG-VVMGEOGYSA-N. The full InChI is InChI=1S/C32H54N8O6/c1-18(2)23(37-29(43)45-9)25(41)39-15-11-13-31(39,7)27(33)35-21(6)20(5)22-17-34-28(36-22)32(8)14-12-16-40(32)26(42)24(19(3)4)38-30(44)46-10/h17-21,23-24H,11-16H2,1-10H3,(H2,33,35)(H,34,36)(H,37,43)(H,38,44)/t20?,21-,23-,24-,31-,32-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[(3S)-3-[[amino-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidin-2-yl]methylidene]amino]butan-2-yl]-1H-imidazol-2-yl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[5-[(3S)-3-[[amino-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidin-2-yl]methylidene]amino]butan-2-yl]-1H-imidazol-2-yl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 646.83 g/mol, XLogP of 3.24, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[5-[(3S)-3-[[amino-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidin-2-yl]methylidene]amino]butan-2-yl]-1H-imidazol-2-yl]-2-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 163470190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).