ethyl N-[2-[(3R)-3-[[(2R,3S)-2-(1-benzothiophen-2-ylmethyl)-3-[formyl(hydroxy)amino]pentanoyl]amino]-2-methyl-4-oxo-4-(1,3-thiazol-2-ylamino)butan-2-yl]sulfanylethyl]carbamate

C28H37N5O6S3 — CID 44531704

IUPACethyl N-[2-[(3R)-3-[[(2R,3S)-2-(1-benzothiophen-2-ylmethyl)-3-[formyl(hydroxy)amino]pentanoyl]amino]-2-methyl-4-oxo-4-(1,3-thiazol-2-ylamino)butan-2-yl]sulfanylethyl]carbamate
SMILESCCOC(=O)NCCSC(C)(C)[C@H](NC(=O)[C@H](Cc1cc2ccccc2s1)[C@H](CC)N(O)C=O)C(=O)Nc1nccs1
InChIInChI=1S/C28H37N5O6S3/c1-5-21(33(38)17-34)20(16-19-15-18-9-7-8-10-22(18)42-19)24(35)31-23(25(36)32-26-29-11-13-40-26)28(3,4)41-14-12-30-27(37)39-6-2/h7-11,13,15,17,20-21,23,38H,5-6,12,14,16H2,1-4H3,(H,30,37)(H,31,35)(H,29,32,36)/t20-,21+,23-/m1/s1
InChIKeyVIPCPQUCMUHIBQ-FUPPJEDESA-N
MW635.83 g/mol
LogP4.52
Rot. Bonds16

About ethyl N-[2-[(3R)-3-[[(2R,3S)-2-(1-benzothiophen-2-ylmethyl)-3-[formyl(hydroxy)amino]pentanoyl]amino]-2-methyl-4-oxo-4-(1,3-thiazol-2-ylamino)butan-2-yl]sulfanylethyl]carbamate

ethyl N-[2-[(3R)-3-[[(2R,3S)-2-(1-benzothiophen-2-ylmethyl)-3-[formyl(hydroxy)amino]pentanoyl]amino]-2-methyl-4-oxo-4-(1,3-thiazol-2-ylamino)butan-2-yl]sulfanylethyl]carbamate (PubChem CID 44531704) has the molecular formula C28H37N5O6S3 and a molecular weight of 635.83 g/mol. Its IUPAC name is ethyl N-[2-[(3R)-3-[[(2R,3S)-2-(1-benzothiophen-2-ylmethyl)-3-[formyl(hydroxy)amino]pentanoyl]amino]-2-methyl-4-oxo-4-(1,3-thiazol-2-ylamino)butan-2-yl]sulfanylethyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-[(3R)-3-[[(2R,3S)-2-(1-benzothiophen-2-ylmethyl)-3-[formyl(hydroxy)amino]pentanoyl]amino]-2-methyl-4-oxo-4-(1,3-thiazol-2-ylamino)butan-2-yl]sulfanylethyl]carbamate
PubChem CID44531704
Molecular FormulaC28H37N5O6S3
Molecular Weight635.83 g/mol
Exact Mass635.19
IUPAC Nameethyl N-[2-[(3R)-3-[[(2R,3S)-2-(1-benzothiophen-2-ylmethyl)-3-[formyl(hydroxy)amino]pentanoyl]amino]-2-methyl-4-oxo-4-(1,3-thiazol-2-ylamino)butan-2-yl]sulfanylethyl]carbamate
SMILESCCOC(=O)NCCSC(C)(C)[C@H](NC(=O)[C@H](Cc1cc2ccccc2s1)[C@H](CC)N(O)C=O)C(=O)Nc1nccs1
InChIInChI=1S/C28H37N5O6S3/c1-5-21(33(38)17-34)20(16-19-15-18-9-7-8-10-22(18)42-19)24(35)31-23(25(36)32-26-29-11-13-40-26)28(3,4)41-14-12-30-27(37)39-6-2/h7-11,13,15,17,20-21,23,38H,5-6,12,14,16H2,1-4H3,(H,30,37)(H,31,35)(H,29,32,36)/t20-,21+,23-/m1/s1
InChIKeyVIPCPQUCMUHIBQ-FUPPJEDESA-N
XLogP4.52
TPSA149.96 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.83
LogP ≤ 54.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl N-[2-[(3R)-3-[[(2R,3S)-2-(1-benzothiophen-2-ylmethyl)-3-[formyl(hydroxy)amino]pentanoyl]amino]-2-methyl-4-oxo-4-(1,3-thiazol-2-ylamino)butan-2-yl]sulfanylethyl]carbamate with MolForge

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Related Compounds

(2R,3S)-N-[(2S)-3,3-dimethyl-1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]-3-[formyl(hydroxy)amino]-2-(3-phenylpropyl)hexanamide
CID 91185443
(2R,3S)-N-[(2S)-3,3-dimethyl-1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]-3-[formyl(hydroxy)amino]-2-(3-pyridin-2-ylpropyl)hexanamide
CID 91015129
N-[5-[[amino-(pyridin-2-ylsulfonylamino)methylidene]amino]-1-oxo-1-(1,3-thiazol-2-ylamino)pentan-2-yl]-3-[formyl(hydroxy)amino]-2-[(5-methylthiophen-2-yl)methyl]hexanamide
CID 85356294
(2R,3R)-3-methyl-2-phenyl-N-(1,3-thiazol-2-yl)pentanamide
CID 8762760
2-(4-methoxyphenoxy)-N-(1,3-thiazol-2-yl)butanamide
CID 17034258
2-(1-benzothiophen-2-yl)-3-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide
CID 10090582
N-[3-methyl-1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]-2-oxochromene-3-carboxamide
CID 167424707
N-[(2R,3S)-3-methyl-1-oxo-1-(1,3-thiazol-2-ylamino)pentan-2-yl]benzamide
CID 41113077
N-[(2R,3R)-3-methyl-1-oxo-1-(1,3-thiazol-2-ylamino)pentan-2-yl]benzamide
CID 41113076
ethyl 3-amino-2-(1-benzothiophen-2-ylmethyl)-2-methyl-3-oxopropanoate
CID 59072893
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(1,3-thiazol-2-yl)butanamide
CID 23886306
2-amino-N-(1,3-thiazol-2-yl)butanamide
CID 43649283

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[(3R)-3-[[(2R,3S)-2-(1-benzothiophen-2-ylmethyl)-3-[formyl(hydroxy)amino]pentanoyl]amino]-2-methyl-4-oxo-4-(1,3-thiazol-2-ylamino)butan-2-yl]sulfanylethyl]carbamate?
The IUPAC name of ethyl N-[2-[(3R)-3-[[(2R,3S)-2-(1-benzothiophen-2-ylmethyl)-3-[formyl(hydroxy)amino]pentanoyl]amino]-2-methyl-4-oxo-4-(1,3-thiazol-2-ylamino)butan-2-yl]sulfanylethyl]carbamate (CID 44531704) is ethyl N-[2-[(3R)-3-[[(2R,3S)-2-(1-benzothiophen-2-ylmethyl)-3-[formyl(hydroxy)amino]pentanoyl]amino]-2-methyl-4-oxo-4-(1,3-thiazol-2-ylamino)butan-2-yl]sulfanylethyl]carbamate.
What is the SMILES notation for ethyl N-[2-[(3R)-3-[[(2R,3S)-2-(1-benzothiophen-2-ylmethyl)-3-[formyl(hydroxy)amino]pentanoyl]amino]-2-methyl-4-oxo-4-(1,3-thiazol-2-ylamino)butan-2-yl]sulfanylethyl]carbamate?
The canonical SMILES for ethyl N-[2-[(3R)-3-[[(2R,3S)-2-(1-benzothiophen-2-ylmethyl)-3-[formyl(hydroxy)amino]pentanoyl]amino]-2-methyl-4-oxo-4-(1,3-thiazol-2-ylamino)butan-2-yl]sulfanylethyl]carbamate is CCOC(=O)NCCSC(C)(C)[C@H](NC(=O)[C@H](Cc1cc2ccccc2s1)[C@H](CC)N(O)C=O)C(=O)Nc1nccs1.
What is the InChIKey of ethyl N-[2-[(3R)-3-[[(2R,3S)-2-(1-benzothiophen-2-ylmethyl)-3-[formyl(hydroxy)amino]pentanoyl]amino]-2-methyl-4-oxo-4-(1,3-thiazol-2-ylamino)butan-2-yl]sulfanylethyl]carbamate?
The InChIKey is VIPCPQUCMUHIBQ-FUPPJEDESA-N. The full InChI is InChI=1S/C28H37N5O6S3/c1-5-21(33(38)17-34)20(16-19-15-18-9-7-8-10-22(18)42-19)24(35)31-23(25(36)32-26-29-11-13-40-26)28(3,4)41-14-12-30-27(37)39-6-2/h7-11,13,15,17,20-21,23,38H,5-6,12,14,16H2,1-4H3,(H,30,37)(H,31,35)(H,29,32,36)/t20-,21+,23-/m1/s1.
What are the key properties of ethyl N-[2-[(3R)-3-[[(2R,3S)-2-(1-benzothiophen-2-ylmethyl)-3-[formyl(hydroxy)amino]pentanoyl]amino]-2-methyl-4-oxo-4-(1,3-thiazol-2-ylamino)butan-2-yl]sulfanylethyl]carbamate?
ethyl N-[2-[(3R)-3-[[(2R,3S)-2-(1-benzothiophen-2-ylmethyl)-3-[formyl(hydroxy)amino]pentanoyl]amino]-2-methyl-4-oxo-4-(1,3-thiazol-2-ylamino)butan-2-yl]sulfanylethyl]carbamate has a molecular weight of 635.83 g/mol, XLogP of 4.52, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[(3R)-3-[[(2R,3S)-2-(1-benzothiophen-2-ylmethyl)-3-[formyl(hydroxy)amino]pentanoyl]amino]-2-methyl-4-oxo-4-(1,3-thiazol-2-ylamino)butan-2-yl]sulfanylethyl]carbamate is sourced from PubChem (CID 44531704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).