(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[2-(2-methoxyanilino)acetyl]amino]-4-methylpentanamide

C29H35N5O5S — CID 71740104

IUPAC(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[2-(2-methoxyanilino)acetyl]amino]-4-methylpentanamide
SMILESCOc1ccccc1NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C29H35N5O5S/c1-17(2)14-22(32-25(35)16-31-19-8-4-6-10-23(19)39-3)28(38)33-21(15-18-12-13-30-27(18)37)26(36)29-34-20-9-5-7-11-24(20)40-29/h4-11,17-18,21-22,31H,12-16H2,1-3H3,(H,30,37)(H,32,35)(H,33,38)/t18-,21-,22-/m0/s1
InChIKeyFHKJMYCHKVBRQO-NYVOZVTQSA-N
MW565.70 g/mol
LogP3.14
Rot. Bonds13

About (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[2-(2-methoxyanilino)acetyl]amino]-4-methylpentanamide

(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[2-(2-methoxyanilino)acetyl]amino]-4-methylpentanamide (PubChem CID 71740104) has the molecular formula C29H35N5O5S and a molecular weight of 565.70 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-[[2-(2-methoxyanilino)acetyl]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-[[2-(2-methoxyanilino)acetyl]amino]-4-methylpentanamide
PubChem CID71740104
Molecular FormulaC29H35N5O5S
Molecular Weight565.70 g/mol
Exact Mass565.24
IUPAC Name(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[2-(2-methoxyanilino)acetyl]amino]-4-methylpentanamide
SMILESCOc1ccccc1NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C29H35N5O5S/c1-17(2)14-22(32-25(35)16-31-19-8-4-6-10-23(19)39-3)28(38)33-21(15-18-12-13-30-27(18)37)26(36)29-34-20-9-5-7-11-24(20)40-29/h4-11,17-18,21-22,31H,12-16H2,1-3H3,(H,30,37)(H,32,35)(H,33,38)/t18-,21-,22-/m0/s1
InChIKeyFHKJMYCHKVBRQO-NYVOZVTQSA-N
XLogP3.14
TPSA138.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.70
LogP ≤ 53.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[2-(2-methoxyanilino)acetyl]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
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acs.jmedchem.1c00409_ST.183
CID 71739726
acs.jmedchem.1c00409_ST.203
CID 71739727
acs.jmedchem.1c00409_ST.220
CID 71739853
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
(2S)-N-[(2S)-5-(diaminomethylideneamino)-1-(6-methoxy-1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 11215345
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CID 71739588

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-[[2-(2-methoxyanilino)acetyl]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-[[2-(2-methoxyanilino)acetyl]amino]-4-methylpentanamide (CID 71740104) is (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[2-(2-methoxyanilino)acetyl]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-[[2-(2-methoxyanilino)acetyl]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-[[2-(2-methoxyanilino)acetyl]amino]-4-methylpentanamide is COc1ccccc1NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1.
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-[[2-(2-methoxyanilino)acetyl]amino]-4-methylpentanamide?
The InChIKey is FHKJMYCHKVBRQO-NYVOZVTQSA-N. The full InChI is InChI=1S/C29H35N5O5S/c1-17(2)14-22(32-25(35)16-31-19-8-4-6-10-23(19)39-3)28(38)33-21(15-18-12-13-30-27(18)37)26(36)29-34-20-9-5-7-11-24(20)40-29/h4-11,17-18,21-22,31H,12-16H2,1-3H3,(H,30,37)(H,32,35)(H,33,38)/t18-,21-,22-/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-[[2-(2-methoxyanilino)acetyl]amino]-4-methylpentanamide?
(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[2-(2-methoxyanilino)acetyl]amino]-4-methylpentanamide has a molecular weight of 565.70 g/mol, XLogP of 3.14, 13 rotatable bonds, 4 hydrogen bond donors, and 8 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-[[2-(2-methoxyanilino)acetyl]amino]-4-methylpentanamide is sourced from PubChem (CID 71740104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).