(2S)-2-(4-tert-butyltriazol-1-yl)-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]pentanamide

C19H28N6O3 — CID 122577512

IUPAC(2S)-2-(4-tert-butyltriazol-1-yl)-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]pentanamide
SMILESCC(C)(C)c1cn([C@@H](CCCNC(N)=O)C(=O)Nc2ccc(CO)cc2)nn1
InChIInChI=1S/C19H28N6O3/c1-19(2,3)16-11-25(24-23-16)15(5-4-10-21-18(20)28)17(27)22-14-8-6-13(12-26)7-9-14/h6-9,11,15,26H,4-5,10,12H2,1-3H3,(H,22,27)(H3,20,21,28)/t15-/m0/s1
InChIKeyCLLPZRFRAPLTPZ-HNNXBMFYSA-N
MW388.47 g/mol
LogP1.70
Rot. Bonds8

About (2S)-2-(4-tert-butyltriazol-1-yl)-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]pentanamide

(2S)-2-(4-tert-butyltriazol-1-yl)-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]pentanamide (PubChem CID 122577512) has the molecular formula C19H28N6O3 and a molecular weight of 388.47 g/mol. Its IUPAC name is (2S)-2-(4-tert-butyltriazol-1-yl)-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]pentanamide.

Molecular Properties

Compound Name(2S)-2-(4-tert-butyltriazol-1-yl)-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]pentanamide
PubChem CID122577512
Molecular FormulaC19H28N6O3
Molecular Weight388.47 g/mol
Exact Mass388.22
IUPAC Name(2S)-2-(4-tert-butyltriazol-1-yl)-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]pentanamide
SMILESCC(C)(C)c1cn([C@@H](CCCNC(N)=O)C(=O)Nc2ccc(CO)cc2)nn1
InChIInChI=1S/C19H28N6O3/c1-19(2,3)16-11-25(24-23-16)15(5-4-10-21-18(20)28)17(27)22-14-8-6-13(12-26)7-9-14/h6-9,11,15,26H,4-5,10,12H2,1-3H3,(H,22,27)(H3,20,21,28)/t15-/m0/s1
InChIKeyCLLPZRFRAPLTPZ-HNNXBMFYSA-N
XLogP1.70
TPSA135.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 51.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
benzyl (3R)-3-[1-[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]triazol-4-yl]-4-phenylbutanoate
CID 158152091
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
6-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]-2-methyl-3-[[4-(3-methylbutan-2-yl)triazol-1-yl]-sulfanylmethyl]hexanamide
CID 123582866
(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
[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]carbamic acid
CID 121380327
5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]-2-[[2-(methylamino)acetyl]amino]pentanamide
CID 167224116
(2S)-N-[4-(hydroxymethyl)phenyl]-2-[4-[(2S)-3-methylbutan-2-yl]triazol-1-yl]propanamide
CID 122577489
(2S)-2-[[(2S)-2-amino-3-methylbut-3-enoyl]amino]-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]pentanamide
CID 163393126
methyl N-[1-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 142737013
[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
tert-butyl N-[(3S,6R)-9-(carbamoylamino)-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamate
CID 157104544

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-tert-butyltriazol-1-yl)-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]pentanamide?
The IUPAC name of (2S)-2-(4-tert-butyltriazol-1-yl)-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]pentanamide (CID 122577512) is (2S)-2-(4-tert-butyltriazol-1-yl)-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]pentanamide.
What is the SMILES notation for (2S)-2-(4-tert-butyltriazol-1-yl)-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]pentanamide?
The canonical SMILES for (2S)-2-(4-tert-butyltriazol-1-yl)-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]pentanamide is CC(C)(C)c1cn([C@@H](CCCNC(N)=O)C(=O)Nc2ccc(CO)cc2)nn1.
What is the InChIKey of (2S)-2-(4-tert-butyltriazol-1-yl)-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]pentanamide?
The InChIKey is CLLPZRFRAPLTPZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H28N6O3/c1-19(2,3)16-11-25(24-23-16)15(5-4-10-21-18(20)28)17(27)22-14-8-6-13(12-26)7-9-14/h6-9,11,15,26H,4-5,10,12H2,1-3H3,(H,22,27)(H3,20,21,28)/t15-/m0/s1.
What are the key properties of (2S)-2-(4-tert-butyltriazol-1-yl)-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]pentanamide?
(2S)-2-(4-tert-butyltriazol-1-yl)-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]pentanamide has a molecular weight of 388.47 g/mol, XLogP of 1.70, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-tert-butyltriazol-1-yl)-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]pentanamide is sourced from PubChem (CID 122577512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).