[(2S)-1-[2-benzyl-2-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-3-methyl-2-[2-oxo-3-(pyridin-3-ylmethyl)imidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl] carbamate

C39H53N7O6 — CID 68687115

IUPAC[(2S)-1-[2-benzyl-2-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-3-methyl-2-[2-oxo-3-(pyridin-3-ylmethyl)imidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl] carbamate
SMILESCC[C@H](C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccccc1)NC(=O)[C@@H](OC(N)=O)C(C)(C)C)N1CCN(Cc2cccnc2)C1=O
InChIInChI=1S/C39H53N7O6/c1-6-27(2)33(46-21-20-44(38(46)51)24-30-18-13-19-41-23-30)35(48)42-31(22-28-14-9-7-10-15-28)32(47)26-45(25-29-16-11-8-12-17-29)43-36(49)34(39(3,4)5)52-37(40)50/h7-19,23,27,31-34,47H,6,20-22,24-26H2,1-5H3,(H2,40,50)(H,42,48)(H,43,49)/t27-,31-,32-,33-,34+/m0/s1
InChIKeyVQYSVHJKMNTWAA-MFNOWFEBSA-N
MW715.90 g/mol
LogP3.87
Rot. Bonds17

About [(2S)-1-[2-benzyl-2-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-3-methyl-2-[2-oxo-3-(pyridin-3-ylmethyl)imidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl] carbamate

[(2S)-1-[2-benzyl-2-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-3-methyl-2-[2-oxo-3-(pyridin-3-ylmethyl)imidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl] carbamate (PubChem CID 68687115) has the molecular formula C39H53N7O6 and a molecular weight of 715.90 g/mol. Its IUPAC name is [(2S)-1-[2-benzyl-2-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-3-methyl-2-[2-oxo-3-(pyridin-3-ylmethyl)imidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl] carbamate.

Molecular Properties

Compound Name[(2S)-1-[2-benzyl-2-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-3-methyl-2-[2-oxo-3-(pyridin-3-ylmethyl)imidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl] carbamate
PubChem CID68687115
Molecular FormulaC39H53N7O6
Molecular Weight715.90 g/mol
Exact Mass715.41
IUPAC Name[(2S)-1-[2-benzyl-2-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-3-methyl-2-[2-oxo-3-(pyridin-3-ylmethyl)imidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl] carbamate
SMILESCC[C@H](C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccccc1)NC(=O)[C@@H](OC(N)=O)C(C)(C)C)N1CCN(Cc2cccnc2)C1=O
InChIInChI=1S/C39H53N7O6/c1-6-27(2)33(46-21-20-44(38(46)51)24-30-18-13-19-41-23-30)35(48)42-31(22-28-14-9-7-10-15-28)32(47)26-45(25-29-16-11-8-12-17-29)43-36(49)34(39(3,4)5)52-37(40)50/h7-19,23,27,31-34,47H,6,20-22,24-26H2,1-5H3,(H2,40,50)(H,42,48)(H,43,49)/t27-,31-,32-,33-,34+/m0/s1
InChIKeyVQYSVHJKMNTWAA-MFNOWFEBSA-N
XLogP3.87
TPSA170.43 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500715.90
LogP ≤ 53.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2S)-1-[2-benzyl-2-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-3-methyl-2-[2-oxo-3-(pyridin-3-ylmethyl)imidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl] carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-benzyl-2-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-3-methyl-2-[2-oxo-3-(pyridin-3-ylmethyl)imidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl] carbamate?
The IUPAC name of [(2S)-1-[2-benzyl-2-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-3-methyl-2-[2-oxo-3-(pyridin-3-ylmethyl)imidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl] carbamate (CID 68687115) is [(2S)-1-[2-benzyl-2-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-3-methyl-2-[2-oxo-3-(pyridin-3-ylmethyl)imidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl] carbamate.
What is the SMILES notation for [(2S)-1-[2-benzyl-2-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-3-methyl-2-[2-oxo-3-(pyridin-3-ylmethyl)imidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl] carbamate?
The canonical SMILES for [(2S)-1-[2-benzyl-2-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-3-methyl-2-[2-oxo-3-(pyridin-3-ylmethyl)imidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl] carbamate is CC[C@H](C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccccc1)NC(=O)[C@@H](OC(N)=O)C(C)(C)C)N1CCN(Cc2cccnc2)C1=O.
What is the InChIKey of [(2S)-1-[2-benzyl-2-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-3-methyl-2-[2-oxo-3-(pyridin-3-ylmethyl)imidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl] carbamate?
The InChIKey is VQYSVHJKMNTWAA-MFNOWFEBSA-N. The full InChI is InChI=1S/C39H53N7O6/c1-6-27(2)33(46-21-20-44(38(46)51)24-30-18-13-19-41-23-30)35(48)42-31(22-28-14-9-7-10-15-28)32(47)26-45(25-29-16-11-8-12-17-29)43-36(49)34(39(3,4)5)52-37(40)50/h7-19,23,27,31-34,47H,6,20-22,24-26H2,1-5H3,(H2,40,50)(H,42,48)(H,43,49)/t27-,31-,32-,33-,34+/m0/s1.
What are the key properties of [(2S)-1-[2-benzyl-2-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-3-methyl-2-[2-oxo-3-(pyridin-3-ylmethyl)imidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl] carbamate?
[(2S)-1-[2-benzyl-2-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-3-methyl-2-[2-oxo-3-(pyridin-3-ylmethyl)imidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl] carbamate has a molecular weight of 715.90 g/mol, XLogP of 3.87, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-benzyl-2-[(2S,3S)-2-hydroxy-3-[[(2S,3S)-3-methyl-2-[2-oxo-3-(pyridin-3-ylmethyl)imidazolidin-1-yl]pentanoyl]amino]-4-phenylbutyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl] carbamate is sourced from PubChem (CID 68687115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).