(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-[(2S)-3-methyl-2-(thiophene-3-carbonylamino)butan-2-yl]triazol-1-yl]hexanoic acid

C23H35N5O5S — CID 90150483

IUPAC(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-[(2S)-3-methyl-2-(thiophene-3-carbonylamino)butan-2-yl]triazol-1-yl]hexanoic acid
SMILESCC(C)[C@](C)(NC(=O)c1ccsc1)c1cn([C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)O)nn1
InChIInChI=1S/C23H35N5O5S/c1-15(2)23(6,25-19(29)16-10-12-34-14-16)18-13-28(27-26-18)17(20(30)31)9-7-8-11-24-21(32)33-22(3,4)5/h10,12-15,17H,7-9,11H2,1-6H3,(H,24,32)(H,25,29)(H,30,31)/t17-,23-/m0/s1
InChIKeyGQVPNHVYHATVAJ-SBUREZEXSA-N
MW493.63 g/mol
LogP3.96
Rot. Bonds11

About (2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-[(2S)-3-methyl-2-(thiophene-3-carbonylamino)butan-2-yl]triazol-1-yl]hexanoic acid

(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-[(2S)-3-methyl-2-(thiophene-3-carbonylamino)butan-2-yl]triazol-1-yl]hexanoic acid (PubChem CID 90150483) has the molecular formula C23H35N5O5S and a molecular weight of 493.63 g/mol. Its IUPAC name is (2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-[(2S)-3-methyl-2-(thiophene-3-carbonylamino)butan-2-yl]triazol-1-yl]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-[(2S)-3-methyl-2-(thiophene-3-carbonylamino)butan-2-yl]triazol-1-yl]hexanoic acid
PubChem CID90150483
Molecular FormulaC23H35N5O5S
Molecular Weight493.63 g/mol
Exact Mass493.24
IUPAC Name(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-[(2S)-3-methyl-2-(thiophene-3-carbonylamino)butan-2-yl]triazol-1-yl]hexanoic acid
SMILESCC(C)[C@](C)(NC(=O)c1ccsc1)c1cn([C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)O)nn1
InChIInChI=1S/C23H35N5O5S/c1-15(2)23(6,25-19(29)16-10-12-34-14-16)18-13-28(27-26-18)17(20(30)31)9-7-8-11-24-21(32)33-22(3,4)5/h10,12-15,17H,7-9,11H2,1-6H3,(H,24,32)(H,25,29)(H,30,31)/t17-,23-/m0/s1
InChIKeyGQVPNHVYHATVAJ-SBUREZEXSA-N
XLogP3.96
TPSA135.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-[(2S)-3-methyl-2-(thiophene-3-carbonylamino)butan-2-yl]triazol-1-yl]hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thiophen-3-ylpropanoic acid
CID 129366888
tert-butyl 4-[3-[1-(3-hydroxy-1-methoxy-1-oxopropan-2-yl)triazol-4-yl]-5-[1-[1-methoxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]triazol-4-yl]benzoyl]piperazine-1-carboxylate
CID 73231149
N-(4-hydroxypentyl)thiophene-3-carboxamide
CID 107299586
tert-butyl 4-[(2S)-2-[4-(2-formyloxyethyl)triazol-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]piperazine-1-carboxylate
CID 88887066
1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazole-4-carboxylic acid
CID 162677574
(2S)-2-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 10586563
tert-butyl N-(5-hydroxyhexyl)carbamate
CID 130586251
tert-butyl N-(6-methylheptyl)carbamate
CID 143166499
methyl (2S)-2-[4-[(1S)-1-[4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentyl]triazol-1-yl]-2-phenylethyl]triazol-1-yl]-3-phenylpropanoate
CID 101441647
(2S)-2-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 167971322
6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-ylcarbamic acid
CID 141446573
tert-butyl N-[4-(4-carbamoyltriazol-1-yl)butyl]carbamate
CID 171066572

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-[(2S)-3-methyl-2-(thiophene-3-carbonylamino)butan-2-yl]triazol-1-yl]hexanoic acid?
The IUPAC name of (2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-[(2S)-3-methyl-2-(thiophene-3-carbonylamino)butan-2-yl]triazol-1-yl]hexanoic acid (CID 90150483) is (2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-[(2S)-3-methyl-2-(thiophene-3-carbonylamino)butan-2-yl]triazol-1-yl]hexanoic acid.
What is the SMILES notation for (2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-[(2S)-3-methyl-2-(thiophene-3-carbonylamino)butan-2-yl]triazol-1-yl]hexanoic acid?
The canonical SMILES for (2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-[(2S)-3-methyl-2-(thiophene-3-carbonylamino)butan-2-yl]triazol-1-yl]hexanoic acid is CC(C)[C@](C)(NC(=O)c1ccsc1)c1cn([C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)O)nn1.
What is the InChIKey of (2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-[(2S)-3-methyl-2-(thiophene-3-carbonylamino)butan-2-yl]triazol-1-yl]hexanoic acid?
The InChIKey is GQVPNHVYHATVAJ-SBUREZEXSA-N. The full InChI is InChI=1S/C23H35N5O5S/c1-15(2)23(6,25-19(29)16-10-12-34-14-16)18-13-28(27-26-18)17(20(30)31)9-7-8-11-24-21(32)33-22(3,4)5/h10,12-15,17H,7-9,11H2,1-6H3,(H,24,32)(H,25,29)(H,30,31)/t17-,23-/m0/s1.
What are the key properties of (2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-[(2S)-3-methyl-2-(thiophene-3-carbonylamino)butan-2-yl]triazol-1-yl]hexanoic acid?
(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-[(2S)-3-methyl-2-(thiophene-3-carbonylamino)butan-2-yl]triazol-1-yl]hexanoic acid has a molecular weight of 493.63 g/mol, XLogP of 3.96, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-[(2S)-3-methyl-2-(thiophene-3-carbonylamino)butan-2-yl]triazol-1-yl]hexanoic acid is sourced from PubChem (CID 90150483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).