methyl N-[(2S)-1-[2-[(3S)-3-benzyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-3-hydroxy-4-oxobutyl]-2-(pyridin-3-ylmethyl)hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C32H48N6O6 — CID 45483884

IUPACmethyl N-[(2S)-1-[2-[(3S)-3-benzyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-3-hydroxy-4-oxobutyl]-2-(pyridin-3-ylmethyl)hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCNC(=O)[C@@H](NC(=O)[C@@](O)(CCN(Cc1cccnc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C32H48N6O6/c1-30(2,3)24(26(39)33-7)35-28(41)32(43,19-22-13-10-9-11-14-22)16-18-38(21-23-15-12-17-34-20-23)37-27(40)25(31(4,5)6)36-29(42)44-8/h9-15,17,20,24-25,43H,16,18-19,21H2,1-8H3,(H,33,39)(H,35,41)(H,36,42)(H,37,40)/t24-,25-,32-/m1/s1
InChIKeyQMVVJRQCNIRZJP-NCLPYWGKSA-N
MW612.77 g/mol
LogP2.33
Rot. Bonds13

About methyl N-[(2S)-1-[2-[(3S)-3-benzyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-3-hydroxy-4-oxobutyl]-2-(pyridin-3-ylmethyl)hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[2-[(3S)-3-benzyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-3-hydroxy-4-oxobutyl]-2-(pyridin-3-ylmethyl)hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 45483884) has the molecular formula C32H48N6O6 and a molecular weight of 612.77 g/mol. Its IUPAC name is methyl N-[(2S)-1-[2-[(3S)-3-benzyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-3-hydroxy-4-oxobutyl]-2-(pyridin-3-ylmethyl)hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[2-[(3S)-3-benzyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-3-hydroxy-4-oxobutyl]-2-(pyridin-3-ylmethyl)hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID45483884
Molecular FormulaC32H48N6O6
Molecular Weight612.77 g/mol
Exact Mass612.36
IUPAC Namemethyl N-[(2S)-1-[2-[(3S)-3-benzyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-3-hydroxy-4-oxobutyl]-2-(pyridin-3-ylmethyl)hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCNC(=O)[C@@H](NC(=O)[C@@](O)(CCN(Cc1cccnc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C32H48N6O6/c1-30(2,3)24(26(39)33-7)35-28(41)32(43,19-22-13-10-9-11-14-22)16-18-38(21-23-15-12-17-34-20-23)37-27(40)25(31(4,5)6)36-29(42)44-8/h9-15,17,20,24-25,43H,16,18-19,21H2,1-8H3,(H,33,39)(H,35,41)(H,36,42)(H,37,40)/t24-,25-,32-/m1/s1
InChIKeyQMVVJRQCNIRZJP-NCLPYWGKSA-N
XLogP2.33
TPSA161.99 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.77
LogP ≤ 52.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl N-[(2S)-1-[2-[(3S)-3-benzyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-3-hydroxy-4-oxobutyl]-2-(pyridin-3-ylmethyl)hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[2-[(3S)-3-benzyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-3-hydroxy-4-oxobutyl]-2-(pyridin-3-ylmethyl)hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[2-[(3S)-3-benzyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-3-hydroxy-4-oxobutyl]-2-(pyridin-3-ylmethyl)hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 45483884) is methyl N-[(2S)-1-[2-[(3S)-3-benzyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-3-hydroxy-4-oxobutyl]-2-(pyridin-3-ylmethyl)hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[2-[(3S)-3-benzyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-3-hydroxy-4-oxobutyl]-2-(pyridin-3-ylmethyl)hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[2-[(3S)-3-benzyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-3-hydroxy-4-oxobutyl]-2-(pyridin-3-ylmethyl)hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CNC(=O)[C@@H](NC(=O)[C@@](O)(CCN(Cc1cccnc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)Cc1ccccc1)C(C)(C)C.
What is the InChIKey of methyl N-[(2S)-1-[2-[(3S)-3-benzyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-3-hydroxy-4-oxobutyl]-2-(pyridin-3-ylmethyl)hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is QMVVJRQCNIRZJP-NCLPYWGKSA-N. The full InChI is InChI=1S/C32H48N6O6/c1-30(2,3)24(26(39)33-7)35-28(41)32(43,19-22-13-10-9-11-14-22)16-18-38(21-23-15-12-17-34-20-23)37-27(40)25(31(4,5)6)36-29(42)44-8/h9-15,17,20,24-25,43H,16,18-19,21H2,1-8H3,(H,33,39)(H,35,41)(H,36,42)(H,37,40)/t24-,25-,32-/m1/s1.
What are the key properties of methyl N-[(2S)-1-[2-[(3S)-3-benzyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-3-hydroxy-4-oxobutyl]-2-(pyridin-3-ylmethyl)hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[2-[(3S)-3-benzyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-3-hydroxy-4-oxobutyl]-2-(pyridin-3-ylmethyl)hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 612.77 g/mol, XLogP of 2.33, 13 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-[(3S)-3-benzyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-3-hydroxy-4-oxobutyl]-2-(pyridin-3-ylmethyl)hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 45483884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).