[[(2S,3S)-1-[[(1R,3R)-1-(4-carboxy-1,3-thiazol-2-yl)-1-ethoxy-4-methylpentan-3-yl]-hexylamino]-3-methyl-1-oxopentan-2-yl]amino]-[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-2-yl]-oxoazanium

C36H65N6O7S+ — CID 168968980

IUPAC[[(2S,3S)-1-[[(1R,3R)-1-(4-carboxy-1,3-thiazol-2-yl)-1-ethoxy-4-methylpentan-3-yl]-hexylamino]-3-methyl-1-oxopentan-2-yl]amino]-[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-2-yl]-oxoazanium
SMILESCCCCCCN(C(=O)[C@@H](N[N+](=O)[C@H]1CCCCN1CCNC(=O)OC(C)(C)C)[C@@H](C)CC)[C@H](C[C@@H](OCC)c1nc(C(=O)O)cs1)C(C)C
InChIInChI=1S/C36H64N6O7S/c1-10-13-14-16-21-41(28(25(4)5)23-29(48-12-3)32-38-27(24-50-32)34(44)45)33(43)31(26(6)11-2)39-42(47)30-18-15-17-20-40(30)22-19-37-35(46)49-36(7,8)9/h24-26,28-31H,10-23H2,1-9H3,(H2-,37,39,44,45,46,47)/p+1/t26-,28+,29+,30-,31-/m0/s1
InChIKeyYZXHSGWNCPBIGK-XUIYDDGGSA-O
MW726.02 g/mol
LogP6.78
Rot. Bonds22

About [[(2S,3S)-1-[[(1R,3R)-1-(4-carboxy-1,3-thiazol-2-yl)-1-ethoxy-4-methylpentan-3-yl]-hexylamino]-3-methyl-1-oxopentan-2-yl]amino]-[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-2-yl]-oxoazanium

[[(2S,3S)-1-[[(1R,3R)-1-(4-carboxy-1,3-thiazol-2-yl)-1-ethoxy-4-methylpentan-3-yl]-hexylamino]-3-methyl-1-oxopentan-2-yl]amino]-[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-2-yl]-oxoazanium (PubChem CID 168968980) has the molecular formula C36H65N6O7S+ and a molecular weight of 726.02 g/mol. Its IUPAC name is [[(2S,3S)-1-[[(1R,3R)-1-(4-carboxy-1,3-thiazol-2-yl)-1-ethoxy-4-methylpentan-3-yl]-hexylamino]-3-methyl-1-oxopentan-2-yl]amino]-[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-2-yl]-oxoazanium.

Molecular Properties

Compound Name[[(2S,3S)-1-[[(1R,3R)-1-(4-carboxy-1,3-thiazol-2-yl)-1-ethoxy-4-methylpentan-3-yl]-hexylamino]-3-methyl-1-oxopentan-2-yl]amino]-[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-2-yl]-oxoazanium
PubChem CID168968980
Molecular FormulaC36H65N6O7S+
Molecular Weight726.02 g/mol
Exact Mass725.46
IUPAC Name[[(2S,3S)-1-[[(1R,3R)-1-(4-carboxy-1,3-thiazol-2-yl)-1-ethoxy-4-methylpentan-3-yl]-hexylamino]-3-methyl-1-oxopentan-2-yl]amino]-[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-2-yl]-oxoazanium
SMILESCCCCCCN(C(=O)[C@@H](N[N+](=O)[C@H]1CCCCN1CCNC(=O)OC(C)(C)C)[C@@H](C)CC)[C@H](C[C@@H](OCC)c1nc(C(=O)O)cs1)C(C)C
InChIInChI=1S/C36H64N6O7S/c1-10-13-14-16-21-41(28(25(4)5)23-29(48-12-3)32-38-27(24-50-32)34(44)45)33(43)31(26(6)11-2)39-42(47)30-18-15-17-20-40(30)22-19-37-35(46)49-36(7,8)9/h24-26,28-31H,10-23H2,1-9H3,(H2-,37,39,44,45,46,47)/p+1/t26-,28+,29+,30-,31-/m0/s1
InChIKeyYZXHSGWNCPBIGK-XUIYDDGGSA-O
XLogP6.78
TPSA153.41 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.02
LogP ≤ 56.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [[(2S,3S)-1-[[(1R,3R)-1-(4-carboxy-1,3-thiazol-2-yl)-1-ethoxy-4-methylpentan-3-yl]-hexylamino]-3-methyl-1-oxopentan-2-yl]amino]-[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-2-yl]-oxoazanium with MolForge

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Launch Full Analysis

Related Compounds

2-[(1R,3R)-1-ethoxy-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carboxylic acid
CID 168969278
ethyl 2-[(1R,3R)-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyloxy]pentyl]-1,3-thiazole-4-carboxylate
CID 162530013
2-[(1R,3R)-1-ethoxy-3-[hexyl-[(2S,3S)-2-[[1-(2-hydroxyethyl)piperidin-2-yl]methylamino]-3-methylpentanoyl]amino]-4-methylpentyl]-N-methyl-1,3-thiazole-4-carboxamide
CID 170011237
2-[(1R,3R)-1-acetyloxy-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carboxylic acid
CID 162529835
(4S)-4-[[2-[(1R,3R)-1-ethoxy-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethyl-5-[4-(propan-2-ylamino)phenyl]pentanoic acid
CID 167367761
2-[(1R,3S)-1-ethoxy-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]pentyl]-1,3-thiazole-4-carboxylic acid
CID 147666122
2-[(1R,3R)-1-acetyloxy-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-piperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carboxylic acid
CID 168969029
ethyl 2-[(1R,3R)-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-(methylcarbamoyloxy)pentyl]-1,3-thiazole-4-carboxylate
CID 162530016
(4S)-5-(4-amino-3-fluorophenyl)-4-[[2-[(1R,3R)-1-ethoxy-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2,2-dimethylpentanoic acid
CID 162529925
tert-butyl N-[4-[[4-[5-hydroxy-4-methyl-2-[[2-[4-methyl-3-[[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]pentyl]phenoxy]carbonylamino]butyl]carbamate
CID 123535700
ethyl 2-[(1R,3R)-3-[[(2S,3S)-2-amino-3-methylpentanoyl]-hexylamino]-1-ethoxy-4-methylpentyl]-1,3-thiazole-4-carboxylate
CID 162529878
2-[(1R,3R)-1-ethoxy-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid
CID 129208098

Frequently Asked Questions

What is the IUPAC name of [[(2S,3S)-1-[[(1R,3R)-1-(4-carboxy-1,3-thiazol-2-yl)-1-ethoxy-4-methylpentan-3-yl]-hexylamino]-3-methyl-1-oxopentan-2-yl]amino]-[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-2-yl]-oxoazanium?
The IUPAC name of [[(2S,3S)-1-[[(1R,3R)-1-(4-carboxy-1,3-thiazol-2-yl)-1-ethoxy-4-methylpentan-3-yl]-hexylamino]-3-methyl-1-oxopentan-2-yl]amino]-[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-2-yl]-oxoazanium (CID 168968980) is [[(2S,3S)-1-[[(1R,3R)-1-(4-carboxy-1,3-thiazol-2-yl)-1-ethoxy-4-methylpentan-3-yl]-hexylamino]-3-methyl-1-oxopentan-2-yl]amino]-[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-2-yl]-oxoazanium.
What is the SMILES notation for [[(2S,3S)-1-[[(1R,3R)-1-(4-carboxy-1,3-thiazol-2-yl)-1-ethoxy-4-methylpentan-3-yl]-hexylamino]-3-methyl-1-oxopentan-2-yl]amino]-[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-2-yl]-oxoazanium?
The canonical SMILES for [[(2S,3S)-1-[[(1R,3R)-1-(4-carboxy-1,3-thiazol-2-yl)-1-ethoxy-4-methylpentan-3-yl]-hexylamino]-3-methyl-1-oxopentan-2-yl]amino]-[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-2-yl]-oxoazanium is CCCCCCN(C(=O)[C@@H](N[N+](=O)[C@H]1CCCCN1CCNC(=O)OC(C)(C)C)[C@@H](C)CC)[C@H](C[C@@H](OCC)c1nc(C(=O)O)cs1)C(C)C.
What is the InChIKey of [[(2S,3S)-1-[[(1R,3R)-1-(4-carboxy-1,3-thiazol-2-yl)-1-ethoxy-4-methylpentan-3-yl]-hexylamino]-3-methyl-1-oxopentan-2-yl]amino]-[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-2-yl]-oxoazanium?
The InChIKey is YZXHSGWNCPBIGK-XUIYDDGGSA-O. The full InChI is InChI=1S/C36H64N6O7S/c1-10-13-14-16-21-41(28(25(4)5)23-29(48-12-3)32-38-27(24-50-32)34(44)45)33(43)31(26(6)11-2)39-42(47)30-18-15-17-20-40(30)22-19-37-35(46)49-36(7,8)9/h24-26,28-31H,10-23H2,1-9H3,(H2-,37,39,44,45,46,47)/p+1/t26-,28+,29+,30-,31-/m0/s1.
What are the key properties of [[(2S,3S)-1-[[(1R,3R)-1-(4-carboxy-1,3-thiazol-2-yl)-1-ethoxy-4-methylpentan-3-yl]-hexylamino]-3-methyl-1-oxopentan-2-yl]amino]-[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-2-yl]-oxoazanium?
[[(2S,3S)-1-[[(1R,3R)-1-(4-carboxy-1,3-thiazol-2-yl)-1-ethoxy-4-methylpentan-3-yl]-hexylamino]-3-methyl-1-oxopentan-2-yl]amino]-[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-2-yl]-oxoazanium has a molecular weight of 726.02 g/mol, XLogP of 6.78, 22 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S,3S)-1-[[(1R,3R)-1-(4-carboxy-1,3-thiazol-2-yl)-1-ethoxy-4-methylpentan-3-yl]-hexylamino]-3-methyl-1-oxopentan-2-yl]amino]-[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-2-yl]-oxoazanium is sourced from PubChem (CID 168968980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).