methyl N-[(2R)-2-hydroxy-1-[[(2S)-1-[[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-[[4-(2-methylpropoxy)phenyl]methyl]amino]-4-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C35H53N5O8 — CID 90751217

About methyl N-[(2R)-2-hydroxy-1-[[(2S)-1-[[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-[[4-(2-methylpropoxy)phenyl]methyl]amino]-4-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2R)-2-hydroxy-1-[[(2S)-1-[[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-[[4-(2-methylpropoxy)phenyl]methyl]amino]-4-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 90751217) has the molecular formula C35H53N5O8 and a molecular weight of 671.84 g/mol. Its IUPAC name is methyl N-[(2R)-2-hydroxy-1-[[(2S)-1-[[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-[[4-(2-methylpropoxy)phenyl]methyl]amino]-4-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2R)-2-hydroxy-1-[[(2S)-1-[[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-[[4-(2-methylpropoxy)phenyl]methyl]amino]-4-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 90751217
• Molecular Formula: C35H53N5O8
• Molecular Weight: 671.84 g/mol
• Exact Mass: 671.39
• IUPAC Name: methyl N-[(2R)-2-hydroxy-1-[[(2S)-1-[[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-[[4-(2-methylpropoxy)phenyl]methyl]amino]-4-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)NN(Cc1ccc(OCC(C)C)cc1)C[C@H](CCc1ccccc1)NC(=O)[C@@](O)(NC(=O)OC)C(C)C)C(C)C
• InChI: InChI=1S/C35H53N5O8/c1-23(2)22-48-29-18-15-27(16-19-29)20-40(39-31(41)30(24(3)4)37-33(43)46-7)21-28(17-14-26-12-10-9-11-13-26)36-32(42)35(45,25(5)6)38-34(44)47-8/h9-13,15-16,18-19,23-25,28,30,45H,14,17,20-22H2,1-8H3,(H,36,42)(H,37,43)(H,38,44)(H,39,41)/t28-,30-,35+/m0/s1
• InChIKey: ZCTCLUYIOUEVOM-LGMRRTRYSA-N
• XLogP: 3.75
• TPSA: 167.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	671.84
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2R)-2-hydroxy-1-[[(2S)-1-[[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-[[4-(2-methylpropoxy)phenyl]methyl]amino]-4-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2R)-2-hydroxy-1-[[(2S)-1-[[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-[[4-(2-methylpropoxy)phenyl]methyl]amino]-4-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 90751217) is methyl N-[(2R)-2-hydroxy-1-[[(2S)-1-[[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-[[4-(2-methylpropoxy)phenyl]methyl]amino]-4-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2R)-2-hydroxy-1-[[(2S)-1-[[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-[[4-(2-methylpropoxy)phenyl]methyl]amino]-4-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2R)-2-hydroxy-1-[[(2S)-1-[[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-[[4-(2-methylpropoxy)phenyl]methyl]amino]-4-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)NN(Cc1ccc(OCC(C)C)cc1)C[C@H](CCc1ccccc1)NC(=O)[C@@](O)(NC(=O)OC)C(C)C)C(C)C.

What is the InChIKey of methyl N-[(2R)-2-hydroxy-1-[[(2S)-1-[[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-[[4-(2-methylpropoxy)phenyl]methyl]amino]-4-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is ZCTCLUYIOUEVOM-LGMRRTRYSA-N. The full InChI is InChI=1S/C35H53N5O8/c1-23(2)22-48-29-18-15-27(16-19-29)20-40(39-31(41)30(24(3)4)37-33(43)46-7)21-28(17-14-26-12-10-9-11-13-26)36-32(42)35(45,25(5)6)38-34(44)47-8/h9-13,15-16,18-19,23-25,28,30,45H,14,17,20-22H2,1-8H3,(H,36,42)(H,37,43)(H,38,44)(H,39,41)/t28-,30-,35+/m0/s1.

What are the key properties of methyl N-[(2R)-2-hydroxy-1-[[(2S)-1-[[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-[[4-(2-methylpropoxy)phenyl]methyl]amino]-4-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2R)-2-hydroxy-1-[[(2S)-1-[[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-[[4-(2-methylpropoxy)phenyl]methyl]amino]-4-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 671.84 g/mol, XLogP of 3.75, 18 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2R)-2-hydroxy-1-[[(2S)-1-[[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-[[4-(2-methylpropoxy)phenyl]methyl]amino]-4-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 90751217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).