2-[5-[1-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-phenylbutyl]-1,2,4-triazol-1-yl]ethyl N-(3-hydroxypropyl)carbamate

C27H42N6O6 — CID 58624592

IUPAC2-[5-[1-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-phenylbutyl]-1,2,4-triazol-1-yl]ethyl N-(3-hydroxypropyl)carbamate
SMILESCC(C)(C)OC(=O)NC(C)(C)C(=O)NC(CCCc1ccccc1)c1ncnn1CCOC(=O)NCCCO
InChIInChI=1S/C27H42N6O6/c1-26(2,3)39-25(37)32-27(4,5)23(35)31-21(14-9-13-20-11-7-6-8-12-20)22-29-19-30-33(22)16-18-38-24(36)28-15-10-17-34/h6-8,11-12,19,21,34H,9-10,13-18H2,1-5H3,(H,28,36)(H,31,35)(H,32,37)
InChIKeyGYQXVGPMPBFOCK-UHFFFAOYSA-N
MW546.67 g/mol
LogP2.87
Rot. Bonds14

About 2-[5-[1-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-phenylbutyl]-1,2,4-triazol-1-yl]ethyl N-(3-hydroxypropyl)carbamate

2-[5-[1-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-phenylbutyl]-1,2,4-triazol-1-yl]ethyl N-(3-hydroxypropyl)carbamate (PubChem CID 58624592) has the molecular formula C27H42N6O6 and a molecular weight of 546.67 g/mol. Its IUPAC name is 2-[5-[1-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-phenylbutyl]-1,2,4-triazol-1-yl]ethyl N-(3-hydroxypropyl)carbamate.

Molecular Properties

Compound Name2-[5-[1-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-phenylbutyl]-1,2,4-triazol-1-yl]ethyl N-(3-hydroxypropyl)carbamate
PubChem CID58624592
Molecular FormulaC27H42N6O6
Molecular Weight546.67 g/mol
Exact Mass546.32
IUPAC Name2-[5-[1-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-phenylbutyl]-1,2,4-triazol-1-yl]ethyl N-(3-hydroxypropyl)carbamate
SMILESCC(C)(C)OC(=O)NC(C)(C)C(=O)NC(CCCc1ccccc1)c1ncnn1CCOC(=O)NCCCO
InChIInChI=1S/C27H42N6O6/c1-26(2,3)39-25(37)32-27(4,5)23(35)31-21(14-9-13-20-11-7-6-8-12-20)22-29-19-30-33(22)16-18-38-24(36)28-15-10-17-34/h6-8,11-12,19,21,34H,9-10,13-18H2,1-5H3,(H,28,36)(H,31,35)(H,32,37)
InChIKeyGYQXVGPMPBFOCK-UHFFFAOYSA-N
XLogP2.87
TPSA156.70 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.67
LogP ≤ 52.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[5-[1-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-phenylbutyl]-1,2,4-triazol-1-yl]ethyl N-(3-hydroxypropyl)carbamate with MolForge

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Related Compounds

tert-butyl N-[2-methyl-1-oxo-1-[[1-[1-[2-(pentylcarbamoyloxy)ethyl]tetrazol-5-yl]-2-phenylmethoxyethyl]amino]propan-2-yl]carbamate
CID 23404369
methyl 4-(2-hydroxyethyl)-3-[1-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-phenylbutyl]pyrazole-1-carboxylate
CID 58624518
methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-phenylpentanoate
CID 171550382
2-[5-[[(2-amino-2-methylpropanoyl)amino]-phenylmethoxymethyl]tetrazol-1-yl]ethyl N-(4-hydroxybutyl)carbamate
CID 23577976
tert-butyl N-(2-hydroxy-5-phenylpentyl)carbamate
CID 90776674
tert-butyl N-[(2S)-5-phenylpentan-2-yl]carbamate
CID 174720496
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-[4-(phenylmethoxycarbonylamino)butyl]phenyl]pentanoate
CID 59750554
tert-butyl N-[2-(1-hydroxy-3-phenylpropoxy)ethyl]carbamate
CID 71219268
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 2761801
tert-butyl N-(2-phenylethyl)carbamate;ethane
CID 177159157
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
tert-butyl N-[3-(1,5-diphenylpentan-3-ylamino)-3-oxopropyl]carbamate
CID 130376749

Frequently Asked Questions

What is the IUPAC name of 2-[5-[1-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-phenylbutyl]-1,2,4-triazol-1-yl]ethyl N-(3-hydroxypropyl)carbamate?
The IUPAC name of 2-[5-[1-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-phenylbutyl]-1,2,4-triazol-1-yl]ethyl N-(3-hydroxypropyl)carbamate (CID 58624592) is 2-[5-[1-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-phenylbutyl]-1,2,4-triazol-1-yl]ethyl N-(3-hydroxypropyl)carbamate.
What is the SMILES notation for 2-[5-[1-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-phenylbutyl]-1,2,4-triazol-1-yl]ethyl N-(3-hydroxypropyl)carbamate?
The canonical SMILES for 2-[5-[1-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-phenylbutyl]-1,2,4-triazol-1-yl]ethyl N-(3-hydroxypropyl)carbamate is CC(C)(C)OC(=O)NC(C)(C)C(=O)NC(CCCc1ccccc1)c1ncnn1CCOC(=O)NCCCO.
What is the InChIKey of 2-[5-[1-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-phenylbutyl]-1,2,4-triazol-1-yl]ethyl N-(3-hydroxypropyl)carbamate?
The InChIKey is GYQXVGPMPBFOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N6O6/c1-26(2,3)39-25(37)32-27(4,5)23(35)31-21(14-9-13-20-11-7-6-8-12-20)22-29-19-30-33(22)16-18-38-24(36)28-15-10-17-34/h6-8,11-12,19,21,34H,9-10,13-18H2,1-5H3,(H,28,36)(H,31,35)(H,32,37).
What are the key properties of 2-[5-[1-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-phenylbutyl]-1,2,4-triazol-1-yl]ethyl N-(3-hydroxypropyl)carbamate?
2-[5-[1-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-phenylbutyl]-1,2,4-triazol-1-yl]ethyl N-(3-hydroxypropyl)carbamate has a molecular weight of 546.67 g/mol, XLogP of 2.87, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[1-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-phenylbutyl]-1,2,4-triazol-1-yl]ethyl N-(3-hydroxypropyl)carbamate is sourced from PubChem (CID 58624592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).