prop-2-enyl N-[1-[1-[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]triazol-4-yl]-2-methylpropyl]carbamate

C23H33N7O5 — CID 146608798

IUPACprop-2-enyl N-[1-[1-[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]triazol-4-yl]-2-methylpropyl]carbamate
SMILESC=CCOC(=O)NC(c1cn([C@@H](CCCNC(N)=O)C(=O)Nc2ccc(CO)cc2)nn1)C(C)C
InChIInChI=1S/C23H33N7O5/c1-4-12-35-23(34)27-20(15(2)3)18-13-30(29-28-18)19(6-5-11-25-22(24)33)21(32)26-17-9-7-16(14-31)8-10-17/h4,7-10,13,15,19-20,31H,1,5-6,11-12,14H2,2-3H3,(H,26,32)(H,27,34)(H3,24,25,33)/t19-,20?/m0/s1
InChIKeyBRWSYWVXXSMAAD-XJDOXCRVSA-N
MW487.56 g/mol
LogP2.01
Rot. Bonds13

About prop-2-enyl N-[1-[1-[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]triazol-4-yl]-2-methylpropyl]carbamate

prop-2-enyl N-[1-[1-[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]triazol-4-yl]-2-methylpropyl]carbamate (PubChem CID 146608798) has the molecular formula C23H33N7O5 and a molecular weight of 487.56 g/mol. Its IUPAC name is prop-2-enyl N-[1-[1-[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]triazol-4-yl]-2-methylpropyl]carbamate.

Molecular Properties

Compound Nameprop-2-enyl N-[1-[1-[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]triazol-4-yl]-2-methylpropyl]carbamate
PubChem CID146608798
Molecular FormulaC23H33N7O5
Molecular Weight487.56 g/mol
Exact Mass487.25
IUPAC Nameprop-2-enyl N-[1-[1-[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]triazol-4-yl]-2-methylpropyl]carbamate
SMILESC=CCOC(=O)NC(c1cn([C@@H](CCCNC(N)=O)C(=O)Nc2ccc(CO)cc2)nn1)C(C)C
InChIInChI=1S/C23H33N7O5/c1-4-12-35-23(34)27-20(15(2)3)18-13-30(29-28-18)19(6-5-11-25-22(24)33)21(32)26-17-9-7-16(14-31)8-10-17/h4,7-10,13,15,19-20,31H,1,5-6,11-12,14H2,2-3H3,(H,26,32)(H,27,34)(H3,24,25,33)/t19-,20?/m0/s1
InChIKeyBRWSYWVXXSMAAD-XJDOXCRVSA-N
XLogP2.01
TPSA173.49 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 52.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S)-1-[1-[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]triazol-4-yl]-2-methylpropyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
CID 118167416
(2S)-N-[(1S)-1-[1-[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]triazol-4-yl]-2-methylpropyl]-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-methylpentanamide
CID 122577465
(2S)-2-(4-tert-butyltriazol-1-yl)-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]pentanamide
CID 122577512
[4-[[(2S)-5-(carbamoylamino)-2-[4-[(1S)-1-[[(2S)-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-methylpentanoyl]amino]-2-methylpropyl]triazol-1-yl]pentanoyl]amino]phenyl]methyl acetate;(2S)-N-[(1S)-1-[1-[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]triazol-4-yl]-2-methylpropyl]-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-methylpentanamide;sulfane
CID 159713837
benzyl (3R)-3-[1-[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]triazol-4-yl]-4-phenylbutanoate
CID 158152091
6-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]-2-methyl-3-[[4-(3-methylbutan-2-yl)triazol-1-yl]-sulfanylmethyl]hexanamide
CID 123582866
(2S)-N-[4-(hydroxymethyl)phenyl]-2-[4-[(2S)-3-methylbutan-2-yl]triazol-1-yl]propanamide
CID 122577489
(2S)-2-[4-[(2S)-3-methylbutan-2-yl]triazol-1-yl]-6-(prop-2-enoxycarbonylamino)hexanoic acid
CID 122577469
methyl N-[1-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 142737013
(2S)-2-[[(2S)-2-amino-3-methylbut-3-enoyl]amino]-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]pentanamide
CID 163393126
prop-2-enyl N-[2-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate
CID 126513725
[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]carbamic acid
CID 121380327

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[1-[1-[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]triazol-4-yl]-2-methylpropyl]carbamate?
The IUPAC name of prop-2-enyl N-[1-[1-[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]triazol-4-yl]-2-methylpropyl]carbamate (CID 146608798) is prop-2-enyl N-[1-[1-[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]triazol-4-yl]-2-methylpropyl]carbamate.
What is the SMILES notation for prop-2-enyl N-[1-[1-[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]triazol-4-yl]-2-methylpropyl]carbamate?
The canonical SMILES for prop-2-enyl N-[1-[1-[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]triazol-4-yl]-2-methylpropyl]carbamate is C=CCOC(=O)NC(c1cn([C@@H](CCCNC(N)=O)C(=O)Nc2ccc(CO)cc2)nn1)C(C)C.
What is the InChIKey of prop-2-enyl N-[1-[1-[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]triazol-4-yl]-2-methylpropyl]carbamate?
The InChIKey is BRWSYWVXXSMAAD-XJDOXCRVSA-N. The full InChI is InChI=1S/C23H33N7O5/c1-4-12-35-23(34)27-20(15(2)3)18-13-30(29-28-18)19(6-5-11-25-22(24)33)21(32)26-17-9-7-16(14-31)8-10-17/h4,7-10,13,15,19-20,31H,1,5-6,11-12,14H2,2-3H3,(H,26,32)(H,27,34)(H3,24,25,33)/t19-,20?/m0/s1.
What are the key properties of prop-2-enyl N-[1-[1-[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]triazol-4-yl]-2-methylpropyl]carbamate?
prop-2-enyl N-[1-[1-[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]triazol-4-yl]-2-methylpropyl]carbamate has a molecular weight of 487.56 g/mol, XLogP of 2.01, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-[1-[1-[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]triazol-4-yl]-2-methylpropyl]carbamate is sourced from PubChem (CID 146608798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).