methyl N-[(2S)-1-[2-[4-cyclohexyl-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]butyl]-2-[(4-methoxyphenyl)methyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate

C32H53N5O8 — CID 70045252

IUPACmethyl N-[(2S)-1-[2-[4-cyclohexyl-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]butyl]-2-[(4-methoxyphenyl)methyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)NC(CC1CCCCC1)C(O)CN(Cc1ccc(OC)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)C)C(C)C
InChIInChI=1S/C32H53N5O8/c1-20(2)27(34-31(41)44-6)29(39)33-25(17-22-11-9-8-10-12-22)26(38)19-37(18-23-13-15-24(43-5)16-14-23)36-30(40)28(21(3)4)35-32(42)45-7/h13-16,20-22,25-28,38H,8-12,17-19H2,1-7H3,(H,33,39)(H,34,41)(H,35,42)(H,36,40)/t25?,26?,27-,28-/m0/s1
InChIKeyZCRPIUHCEKDAIG-PAIGMYNKSA-N
MW635.80 g/mol
LogP3.11
Rot. Bonds16

About methyl N-[(2S)-1-[2-[4-cyclohexyl-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]butyl]-2-[(4-methoxyphenyl)methyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[2-[4-cyclohexyl-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]butyl]-2-[(4-methoxyphenyl)methyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 70045252) has the molecular formula C32H53N5O8 and a molecular weight of 635.80 g/mol. Its IUPAC name is methyl N-[(2S)-1-[2-[4-cyclohexyl-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]butyl]-2-[(4-methoxyphenyl)methyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[2-[4-cyclohexyl-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]butyl]-2-[(4-methoxyphenyl)methyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID70045252
Molecular FormulaC32H53N5O8
Molecular Weight635.80 g/mol
Exact Mass635.39
IUPAC Namemethyl N-[(2S)-1-[2-[4-cyclohexyl-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]butyl]-2-[(4-methoxyphenyl)methyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)NC(CC1CCCCC1)C(O)CN(Cc1ccc(OC)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)C)C(C)C
InChIInChI=1S/C32H53N5O8/c1-20(2)27(34-31(41)44-6)29(39)33-25(17-22-11-9-8-10-12-22)26(38)19-37(18-23-13-15-24(43-5)16-14-23)36-30(40)28(21(3)4)35-32(42)45-7/h13-16,20-22,25-28,38H,8-12,17-19H2,1-7H3,(H,33,39)(H,34,41)(H,35,42)(H,36,40)/t25?,26?,27-,28-/m0/s1
InChIKeyZCRPIUHCEKDAIG-PAIGMYNKSA-N
XLogP3.11
TPSA167.56 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.80
LogP ≤ 53.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl N-[(2S)-1-[2-[4-cyclohexyl-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]butyl]-2-[(4-methoxyphenyl)methyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[2-[4-cyclohexyl-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]butyl]-2-[(4-methoxyphenyl)methyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[2-[4-cyclohexyl-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]butyl]-2-[(4-methoxyphenyl)methyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 70045252) is methyl N-[(2S)-1-[2-[4-cyclohexyl-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]butyl]-2-[(4-methoxyphenyl)methyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[2-[4-cyclohexyl-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]butyl]-2-[(4-methoxyphenyl)methyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[2-[4-cyclohexyl-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]butyl]-2-[(4-methoxyphenyl)methyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)NC(CC1CCCCC1)C(O)CN(Cc1ccc(OC)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)C)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[2-[4-cyclohexyl-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]butyl]-2-[(4-methoxyphenyl)methyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is ZCRPIUHCEKDAIG-PAIGMYNKSA-N. The full InChI is InChI=1S/C32H53N5O8/c1-20(2)27(34-31(41)44-6)29(39)33-25(17-22-11-9-8-10-12-22)26(38)19-37(18-23-13-15-24(43-5)16-14-23)36-30(40)28(21(3)4)35-32(42)45-7/h13-16,20-22,25-28,38H,8-12,17-19H2,1-7H3,(H,33,39)(H,34,41)(H,35,42)(H,36,40)/t25?,26?,27-,28-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[2-[4-cyclohexyl-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]butyl]-2-[(4-methoxyphenyl)methyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[2-[4-cyclohexyl-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]butyl]-2-[(4-methoxyphenyl)methyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 635.80 g/mol, XLogP of 3.11, 16 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[2-[4-cyclohexyl-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]butyl]-2-[(4-methoxyphenyl)methyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 70045252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).