benzyl N-[3-[5-[2-[(2-carbamoyloxy-3-methylbutanoyl)amino]propanoylamino]-2-(hydroxymethyl)phenyl]prop-2-ynyl]carbamate

C27H32N4O7 — CID 175060650

IUPACbenzyl N-[3-[5-[2-[(2-carbamoyloxy-3-methylbutanoyl)amino]propanoylamino]-2-(hydroxymethyl)phenyl]prop-2-ynyl]carbamate
SMILESCC(NC(=O)C(OC(N)=O)C(C)C)C(=O)Nc1ccc(CO)c(C#CCNC(=O)OCc2ccccc2)c1
InChIInChI=1S/C27H32N4O7/c1-17(2)23(38-26(28)35)25(34)30-18(3)24(33)31-22-12-11-21(15-32)20(14-22)10-7-13-29-27(36)37-16-19-8-5-4-6-9-19/h4-6,8-9,11-12,14,17-18,23,32H,13,15-16H2,1-3H3,(H2,28,35)(H,29,36)(H,30,34)(H,31,33)
InChIKeyYJXWPAIPPQJUKQ-UHFFFAOYSA-N
MW524.57 g/mol
LogP2.02
Rot. Bonds10

About benzyl N-[3-[5-[2-[(2-carbamoyloxy-3-methylbutanoyl)amino]propanoylamino]-2-(hydroxymethyl)phenyl]prop-2-ynyl]carbamate

benzyl N-[3-[5-[2-[(2-carbamoyloxy-3-methylbutanoyl)amino]propanoylamino]-2-(hydroxymethyl)phenyl]prop-2-ynyl]carbamate (PubChem CID 175060650) has the molecular formula C27H32N4O7 and a molecular weight of 524.57 g/mol. Its IUPAC name is benzyl N-[3-[5-[2-[(2-carbamoyloxy-3-methylbutanoyl)amino]propanoylamino]-2-(hydroxymethyl)phenyl]prop-2-ynyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-[5-[2-[(2-carbamoyloxy-3-methylbutanoyl)amino]propanoylamino]-2-(hydroxymethyl)phenyl]prop-2-ynyl]carbamate
PubChem CID175060650
Molecular FormulaC27H32N4O7
Molecular Weight524.57 g/mol
Exact Mass524.23
IUPAC Namebenzyl N-[3-[5-[2-[(2-carbamoyloxy-3-methylbutanoyl)amino]propanoylamino]-2-(hydroxymethyl)phenyl]prop-2-ynyl]carbamate
SMILESCC(NC(=O)C(OC(N)=O)C(C)C)C(=O)Nc1ccc(CO)c(C#CCNC(=O)OCc2ccccc2)c1
InChIInChI=1S/C27H32N4O7/c1-17(2)23(38-26(28)35)25(34)30-18(3)24(33)31-22-12-11-21(15-32)20(14-22)10-7-13-29-27(36)37-16-19-8-5-4-6-9-19/h4-6,8-9,11-12,14,17-18,23,32H,13,15-16H2,1-3H3,(H2,28,35)(H,29,36)(H,30,34)(H,31,33)
InChIKeyYJXWPAIPPQJUKQ-UHFFFAOYSA-N
XLogP2.02
TPSA169.08 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.57
LogP ≤ 52.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-[[(2S)-1-[3-[3-[bis[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]amino]propyl]-4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] carbamate
CID 146483326
benzyl N-[1-[[1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 74765224
benzyl N-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]carbamate
CID 23822673
methyl (2S)-2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 14777794
benzyl N-[(2S)-1-[4-(methoxymethyl)anilino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 119049690
benzyl N-(2-amino-2-oxoethyl)carbamate;2-methylpropane
CID 169191565
benzyl N-[(2R)-1-(3,4-dimethylanilino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 7298999
benzyl N-[(2S)-1-(3-acetylanilino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 9209593
benzyl N-[(2R)-1-(2-chloroethylamino)-1-oxopropan-2-yl]carbamate
CID 125470316
benzyl N-[(2S)-1-(2-chloroethylamino)-1-oxopropan-2-yl]carbamate
CID 125470315
benzyl N-[1-(3-cyanoanilino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 78769011
2-(carbamoylamino)-N-(4-phenylmethoxyphenyl)propanamide
CID 4638854

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[5-[2-[(2-carbamoyloxy-3-methylbutanoyl)amino]propanoylamino]-2-(hydroxymethyl)phenyl]prop-2-ynyl]carbamate?
The IUPAC name of benzyl N-[3-[5-[2-[(2-carbamoyloxy-3-methylbutanoyl)amino]propanoylamino]-2-(hydroxymethyl)phenyl]prop-2-ynyl]carbamate (CID 175060650) is benzyl N-[3-[5-[2-[(2-carbamoyloxy-3-methylbutanoyl)amino]propanoylamino]-2-(hydroxymethyl)phenyl]prop-2-ynyl]carbamate.
What is the SMILES notation for benzyl N-[3-[5-[2-[(2-carbamoyloxy-3-methylbutanoyl)amino]propanoylamino]-2-(hydroxymethyl)phenyl]prop-2-ynyl]carbamate?
The canonical SMILES for benzyl N-[3-[5-[2-[(2-carbamoyloxy-3-methylbutanoyl)amino]propanoylamino]-2-(hydroxymethyl)phenyl]prop-2-ynyl]carbamate is CC(NC(=O)C(OC(N)=O)C(C)C)C(=O)Nc1ccc(CO)c(C#CCNC(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl N-[3-[5-[2-[(2-carbamoyloxy-3-methylbutanoyl)amino]propanoylamino]-2-(hydroxymethyl)phenyl]prop-2-ynyl]carbamate?
The InChIKey is YJXWPAIPPQJUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O7/c1-17(2)23(38-26(28)35)25(34)30-18(3)24(33)31-22-12-11-21(15-32)20(14-22)10-7-13-29-27(36)37-16-19-8-5-4-6-9-19/h4-6,8-9,11-12,14,17-18,23,32H,13,15-16H2,1-3H3,(H2,28,35)(H,29,36)(H,30,34)(H,31,33).
What are the key properties of benzyl N-[3-[5-[2-[(2-carbamoyloxy-3-methylbutanoyl)amino]propanoylamino]-2-(hydroxymethyl)phenyl]prop-2-ynyl]carbamate?
benzyl N-[3-[5-[2-[(2-carbamoyloxy-3-methylbutanoyl)amino]propanoylamino]-2-(hydroxymethyl)phenyl]prop-2-ynyl]carbamate has a molecular weight of 524.57 g/mol, XLogP of 2.02, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[5-[2-[(2-carbamoyloxy-3-methylbutanoyl)amino]propanoylamino]-2-(hydroxymethyl)phenyl]prop-2-ynyl]carbamate is sourced from PubChem (CID 175060650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).