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

C29H35N5O5S — CID 71739981

IUPAC(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[2-(4-methoxyanilino)acetyl]amino]-4-methylpentanamide
SMILESCOc1ccc(NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(=O)c2nc3ccccc3s2)cc1
InChIInChI=1S/C29H35N5O5S/c1-17(2)14-23(32-25(35)16-31-19-8-10-20(39-3)11-9-19)28(38)33-22(15-18-12-13-30-27(18)37)26(36)29-34-21-6-4-5-7-24(21)40-29/h4-11,17-18,22-23,31H,12-16H2,1-3H3,(H,30,37)(H,32,35)(H,33,38)/t18-,22-,23-/m0/s1
InChIKeyNJDIFQPGZURQIX-TZYHBYERSA-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-(4-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-(4-methoxyanilino)acetyl]amino]-4-methylpentanamide (PubChem CID 71739981) 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-(4-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-(4-methoxyanilino)acetyl]amino]-4-methylpentanamide
PubChem CID71739981
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-(4-methoxyanilino)acetyl]amino]-4-methylpentanamide
SMILESCOc1ccc(NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(=O)c2nc3ccccc3s2)cc1
InChIInChI=1S/C29H35N5O5S/c1-17(2)14-23(32-25(35)16-31-19-8-10-20(39-3)11-9-19)28(38)33-22(15-18-12-13-30-27(18)37)26(36)29-34-21-6-4-5-7-24(21)40-29/h4-11,17-18,22-23,31H,12-16H2,1-3H3,(H,30,37)(H,32,35)(H,33,38)/t18-,22-,23-/m0/s1
InChIKeyNJDIFQPGZURQIX-TZYHBYERSA-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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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-(4-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-(4-methoxyanilino)acetyl]amino]-4-methylpentanamide (CID 71739981) is (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[2-(4-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-(4-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-(4-methoxyanilino)acetyl]amino]-4-methylpentanamide is COc1ccc(NCC(=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-[[2-(4-methoxyanilino)acetyl]amino]-4-methylpentanamide?
The InChIKey is NJDIFQPGZURQIX-TZYHBYERSA-N. The full InChI is InChI=1S/C29H35N5O5S/c1-17(2)14-23(32-25(35)16-31-19-8-10-20(39-3)11-9-19)28(38)33-22(15-18-12-13-30-27(18)37)26(36)29-34-21-6-4-5-7-24(21)40-29/h4-11,17-18,22-23,31H,12-16H2,1-3H3,(H,30,37)(H,32,35)(H,33,38)/t18-,22-,23-/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-(4-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-(4-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-(4-methoxyanilino)acetyl]amino]-4-methylpentanamide is sourced from PubChem (CID 71739981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).