(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4-methylpentanamide

C30H34N4O5S — CID 71739853

IUPAC(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4-methylpentanamide
SMILESCOc1ccc(/C=C/C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(=O)c2nc3ccccc3s2)cc1
InChIInChI=1S/C30H34N4O5S/c1-18(2)16-24(32-26(35)13-10-19-8-11-21(39-3)12-9-19)29(38)33-23(17-20-14-15-31-28(20)37)27(36)30-34-22-6-4-5-7-25(22)40-30/h4-13,18,20,23-24H,14-17H2,1-3H3,(H,31,37)(H,32,35)(H,33,38)/b13-10+/t20-,23-,24-/m0/s1
InChIKeyAQIUEOPKDZKYFU-DMSVKKDKSA-N
MW562.69 g/mol
LogP3.74
Rot. Bonds12

About (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4-methylpentanamide

(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4-methylpentanamide (PubChem CID 71739853) has the molecular formula C30H34N4O5S and a molecular weight of 562.69 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4-methylpentanamide
PubChem CID71739853
Molecular FormulaC30H34N4O5S
Molecular Weight562.69 g/mol
Exact Mass562.22
IUPAC Name(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4-methylpentanamide
SMILESCOc1ccc(/C=C/C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(=O)c2nc3ccccc3s2)cc1
InChIInChI=1S/C30H34N4O5S/c1-18(2)16-24(32-26(35)13-10-19-8-11-21(39-3)12-9-19)29(38)33-23(17-20-14-15-31-28(20)37)27(36)30-34-22-6-4-5-7-25(22)40-30/h4-13,18,20,23-24H,14-17H2,1-3H3,(H,31,37)(H,32,35)(H,33,38)/b13-10+/t20-,23-,24-/m0/s1
InChIKeyAQIUEOPKDZKYFU-DMSVKKDKSA-N
XLogP3.74
TPSA126.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.69
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4-methylpentanamide with MolForge

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Related Compounds

(2S)-N-[5-carbamimidamido-1-(6-methoxy-1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 23646608
1-(1-{2-[4-(1,3-Benzothiazol-2-yloxy)phenyl]ethyl}piperidin-4-yl)pyrrolidin-2-one
CID 11189372
N-(1-{2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl}piperidin-4-yl)acetamide
CID 24901588
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peptidomimetic coronavirus 3CLpro inhibitors 25c
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N-((S)-1-(((S)-1-(Benzo[d]thiazol-2-yl)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)amino)-4-methyl-1-oxopentan-2-yl)-4-methoxy-1H-indole-2-carboxamide
CID 72708377
acs.jmedchem.1c00409_ST.183
CID 71739726
acs.jmedchem.1c00409_ST.203
CID 71739727
acs.jmedchem.1c00409_ST.214
CID 71739852
acs.jmedchem.1c00409_ST.199
CID 71739855
acs.jmedchem.1c00409_ST.228
CID 71739980
Ph(3-OMe)-Gly-Leu-Ala((S)-2-oxopyrrolidin-3-yl)-benzothiazol-2-yl
CID 71739982

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4-methylpentanamide?
The IUPAC name of (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4-methylpentanamide (CID 71739853) is (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4-methylpentanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4-methylpentanamide?
The canonical SMILES for (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4-methylpentanamide is COc1ccc(/C=C/C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(=O)c2nc3ccccc3s2)cc1.
What is the InChIKey of (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4-methylpentanamide?
The InChIKey is AQIUEOPKDZKYFU-DMSVKKDKSA-N. The full InChI is InChI=1S/C30H34N4O5S/c1-18(2)16-24(32-26(35)13-10-19-8-11-21(39-3)12-9-19)29(38)33-23(17-20-14-15-31-28(20)37)27(36)30-34-22-6-4-5-7-25(22)40-30/h4-13,18,20,23-24H,14-17H2,1-3H3,(H,31,37)(H,32,35)(H,33,38)/b13-10+/t20-,23-,24-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4-methylpentanamide?
(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4-methylpentanamide has a molecular weight of 562.69 g/mol, XLogP of 3.74, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4-methylpentanamide is sourced from PubChem (CID 71739853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).