ethyl 2-[4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate

C27H39N3O5S — CID 67430551

IUPACethyl 2-[4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(CCC(C(C)C)N(C)C(=O)[C@@H](NC(=O)OCc2ccccc2)[C@@H](C)CC)n1
InChIInChI=1S/C27H39N3O5S/c1-7-19(5)24(29-27(33)35-16-20-12-10-9-11-13-20)25(31)30(6)22(18(3)4)14-15-23-28-21(17-36-23)26(32)34-8-2/h9-13,17-19,22,24H,7-8,14-16H2,1-6H3,(H,29,33)/t19-,22?,24-/m0/s1
InChIKeyCZRJEJNUMJISOI-UIEAFCHPSA-N
MW517.69 g/mol
LogP5.08
Rot. Bonds13

About ethyl 2-[4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate

ethyl 2-[4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate (PubChem CID 67430551) has the molecular formula C27H39N3O5S and a molecular weight of 517.69 g/mol. Its IUPAC name is ethyl 2-[4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate
PubChem CID67430551
Molecular FormulaC27H39N3O5S
Molecular Weight517.69 g/mol
Exact Mass517.26
IUPAC Nameethyl 2-[4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(CCC(C(C)C)N(C)C(=O)[C@@H](NC(=O)OCc2ccccc2)[C@@H](C)CC)n1
InChIInChI=1S/C27H39N3O5S/c1-7-19(5)24(29-27(33)35-16-20-12-10-9-11-13-20)25(31)30(6)22(18(3)4)14-15-23-28-21(17-36-23)26(32)34-8-2/h9-13,17-19,22,24H,7-8,14-16H2,1-6H3,(H,29,33)/t19-,22?,24-/m0/s1
InChIKeyCZRJEJNUMJISOI-UIEAFCHPSA-N
XLogP5.08
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.69
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl (2R)-2-[[(2S,3S)-1-[[(3R)-1-[4-[[(2R)-5-methoxy-5-oxo-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]piperidine-1-carboxylate
CID 102162024
(E,4S)-2-methyl-4-[[2-[(3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpent-2-enoic acid
CID 70918785
(4S)-2-methyl-4-[[2-[(3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpent-2-enoic acid
CID 91330612
ethyl 2-[(3R)-4-methyl-3-(phenylmethoxycarbonylamino)pentanoyl]-1,3-thiazole-4-carboxylate
CID 10272579
2-[4-methyl-3-[methyl(3-methylpentanoyl)amino]pentyl]-N-[(E)-4-methyl-5-oxo-1-phenylpent-3-en-2-yl]-1,3-thiazole-4-carboxamide
CID 145466201
ethyl 2-(phenylmethoxymethyl)-1,3-thiazole-4-carboxylate
CID 137320111
methyl (2S,4R)-4-[[2-[3-[[(2S,3S)-2-[[(2R)-1-butylpiperidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
CID 156516332
methyl (2S,4R)-4-[[2-[(3R)-3-[[(2S,3S)-2-[[(2R)-1-butylpiperidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
CID 122521392
benzyl N-[(2S,3S)-1-[[cyano(methyl)amino]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 50993974
ethyl 2-[[(Z)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)prop-1-enyl]amino]-1,3-thiazole-4-carboxylate
CID 44783243
ethyl 2-[1-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]ethyl]-1,3-thiazole-4-carboxylate
CID 10049321
ethyl 2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]-pyridin-3-ylamino]acetate
CID 70464987

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate (CID 67430551) is ethyl 2-[4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(CCC(C(C)C)N(C)C(=O)[C@@H](NC(=O)OCc2ccccc2)[C@@H](C)CC)n1.
What is the InChIKey of ethyl 2-[4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate?
The InChIKey is CZRJEJNUMJISOI-UIEAFCHPSA-N. The full InChI is InChI=1S/C27H39N3O5S/c1-7-19(5)24(29-27(33)35-16-20-12-10-9-11-13-20)25(31)30(6)22(18(3)4)14-15-23-28-21(17-36-23)26(32)34-8-2/h9-13,17-19,22,24H,7-8,14-16H2,1-6H3,(H,29,33)/t19-,22?,24-/m0/s1.
What are the key properties of ethyl 2-[4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate has a molecular weight of 517.69 g/mol, XLogP of 5.08, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 67430551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).