methyl N-[(2S)-1-[2-benzyl-2-[(2S,3S)-3-[[(2S)-3,3-dimethyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-2-hydroxy-4-phenylbutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C41H57N7O6 — CID 42626324

IUPACmethyl N-[(2S)-1-[2-benzyl-2-[(2S,3S)-3-[[(2S)-3,3-dimethyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-2-hydroxy-4-phenylbutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)NN(Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCN(Cc2cccc(C)n2)C1=O)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C41H57N7O6/c1-28-16-15-21-31(42-28)26-46-22-23-48(39(46)53)35(41(5,6)7)37(51)43-32(24-29-17-11-9-12-18-29)33(49)27-47(25-30-19-13-10-14-20-30)45-36(50)34(40(2,3)4)44-38(52)54-8/h9-21,32-35,49H,22-27H2,1-8H3,(H,43,51)(H,44,52)(H,45,50)/t32-,33-,34+,35+/m0/s1
InChIKeyGTMWWMVBXLWESM-NUXXNWGHSA-N
MW743.95 g/mol
LogP4.43
Rot. Bonds15

About methyl N-[(2S)-1-[2-benzyl-2-[(2S,3S)-3-[[(2S)-3,3-dimethyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-2-hydroxy-4-phenylbutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[2-benzyl-2-[(2S,3S)-3-[[(2S)-3,3-dimethyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-2-hydroxy-4-phenylbutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 42626324) has the molecular formula C41H57N7O6 and a molecular weight of 743.95 g/mol. Its IUPAC name is methyl N-[(2S)-1-[2-benzyl-2-[(2S,3S)-3-[[(2S)-3,3-dimethyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-2-hydroxy-4-phenylbutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[2-benzyl-2-[(2S,3S)-3-[[(2S)-3,3-dimethyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-2-hydroxy-4-phenylbutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID42626324
Molecular FormulaC41H57N7O6
Molecular Weight743.95 g/mol
Exact Mass743.44
IUPAC Namemethyl N-[(2S)-1-[2-benzyl-2-[(2S,3S)-3-[[(2S)-3,3-dimethyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-2-hydroxy-4-phenylbutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)NN(Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCN(Cc2cccc(C)n2)C1=O)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C41H57N7O6/c1-28-16-15-21-31(42-28)26-46-22-23-48(39(46)53)35(41(5,6)7)37(51)43-32(24-29-17-11-9-12-18-29)33(49)27-47(25-30-19-13-10-14-20-30)45-36(50)34(40(2,3)4)44-38(52)54-8/h9-21,32-35,49H,22-27H2,1-8H3,(H,43,51)(H,44,52)(H,45,50)/t32-,33-,34+,35+/m0/s1
InChIKeyGTMWWMVBXLWESM-NUXXNWGHSA-N
XLogP4.43
TPSA156.44 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500743.95
LogP ≤ 54.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl N-[(2S)-1-[2-benzyl-2-[(2S,3S)-3-[[(2S)-3,3-dimethyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-2-hydroxy-4-phenylbutyl]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

Related Compounds

CID 148192
CID 148192
CID 158550
CID 158550
CID 11274374
CID 11274374
CID 42626174
CID 42626174
CID 71474000
CID 71474000
CID 118753152
CID 118753152
CID 145946406
CID 145946406
CID 155512303
CID 155512303
CID 155518877
CID 155518877
CID 155528096
CID 155528096
CID 155530072
CID 155530072
CID 155536761
CID 155536761

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[2-benzyl-2-[(2S,3S)-3-[[(2S)-3,3-dimethyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-2-hydroxy-4-phenylbutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[2-benzyl-2-[(2S,3S)-3-[[(2S)-3,3-dimethyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-2-hydroxy-4-phenylbutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 42626324) is methyl N-[(2S)-1-[2-benzyl-2-[(2S,3S)-3-[[(2S)-3,3-dimethyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-2-hydroxy-4-phenylbutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[2-benzyl-2-[(2S,3S)-3-[[(2S)-3,3-dimethyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-2-hydroxy-4-phenylbutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[2-benzyl-2-[(2S,3S)-3-[[(2S)-3,3-dimethyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-2-hydroxy-4-phenylbutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)NN(Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCN(Cc2cccc(C)n2)C1=O)C(C)(C)C)C(C)(C)C.
What is the InChIKey of methyl N-[(2S)-1-[2-benzyl-2-[(2S,3S)-3-[[(2S)-3,3-dimethyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-2-hydroxy-4-phenylbutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is GTMWWMVBXLWESM-NUXXNWGHSA-N. The full InChI is InChI=1S/C41H57N7O6/c1-28-16-15-21-31(42-28)26-46-22-23-48(39(46)53)35(41(5,6)7)37(51)43-32(24-29-17-11-9-12-18-29)33(49)27-47(25-30-19-13-10-14-20-30)45-36(50)34(40(2,3)4)44-38(52)54-8/h9-21,32-35,49H,22-27H2,1-8H3,(H,43,51)(H,44,52)(H,45,50)/t32-,33-,34+,35+/m0/s1.
What are the key properties of methyl N-[(2S)-1-[2-benzyl-2-[(2S,3S)-3-[[(2S)-3,3-dimethyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-2-hydroxy-4-phenylbutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[2-benzyl-2-[(2S,3S)-3-[[(2S)-3,3-dimethyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-2-hydroxy-4-phenylbutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 743.95 g/mol, XLogP of 4.43, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[2-benzyl-2-[(2S,3S)-3-[[(2S)-3,3-dimethyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-2-hydroxy-4-phenylbutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 42626324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).