(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[3-(4-methoxyphenyl)propanoylamino]-4-methylpentanamide

C30H36N4O5S — CID 71739727

IUPAC(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[3-(4-methoxyphenyl)propanoylamino]-4-methylpentanamide
SMILESCOc1ccc(CCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(=O)c2nc3ccccc3s2)cc1
InChIInChI=1S/C30H36N4O5S/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/h4-9,11-12,18,20,23-24H,10,13-17H2,1-3H3,(H,31,37)(H,32,35)(H,33,38)/t20-,23-,24-/m0/s1
InChIKeyHEVGAFYDYPEGEP-OYDLWJJNSA-N
MW564.71 g/mol
LogP3.66
Rot. Bonds13

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

(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[3-(4-methoxyphenyl)propanoylamino]-4-methylpentanamide (PubChem CID 71739727) has the molecular formula C30H36N4O5S and a molecular weight of 564.71 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-[3-(4-methoxyphenyl)propanoylamino]-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-[3-(4-methoxyphenyl)propanoylamino]-4-methylpentanamide
PubChem CID71739727
Molecular FormulaC30H36N4O5S
Molecular Weight564.71 g/mol
Exact Mass564.24
IUPAC Name(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[3-(4-methoxyphenyl)propanoylamino]-4-methylpentanamide
SMILESCOc1ccc(CCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(=O)c2nc3ccccc3s2)cc1
InChIInChI=1S/C30H36N4O5S/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/h4-9,11-12,18,20,23-24H,10,13-17H2,1-3H3,(H,31,37)(H,32,35)(H,33,38)/t20-,23-,24-/m0/s1
InChIKeyHEVGAFYDYPEGEP-OYDLWJJNSA-N
XLogP3.66
TPSA126.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.71
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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-[3-(4-methoxyphenyl)propanoylamino]-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-[3-(4-methoxyphenyl)propanoylamino]-4-methylpentanamide (CID 71739727) is (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[3-(4-methoxyphenyl)propanoylamino]-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-[3-(4-methoxyphenyl)propanoylamino]-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-[3-(4-methoxyphenyl)propanoylamino]-4-methylpentanamide is COc1ccc(CCC(=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-[3-(4-methoxyphenyl)propanoylamino]-4-methylpentanamide?
The InChIKey is HEVGAFYDYPEGEP-OYDLWJJNSA-N. The full InChI is InChI=1S/C30H36N4O5S/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/h4-9,11-12,18,20,23-24H,10,13-17H2,1-3H3,(H,31,37)(H,32,35)(H,33,38)/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-[3-(4-methoxyphenyl)propanoylamino]-4-methylpentanamide?
(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[3-(4-methoxyphenyl)propanoylamino]-4-methylpentanamide has a molecular weight of 564.71 g/mol, XLogP of 3.66, 13 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-[3-(4-methoxyphenyl)propanoylamino]-4-methylpentanamide is sourced from PubChem (CID 71739727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).