(2S,4S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-1-[(2S)-2-(methanesulfonamido)-3-methylbutanoyl]-4-methylpiperidine-2-carboxamide

C27H37N5O6S2 — CID 162442801

About (2S,4S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-1-[(2S)-2-(methanesulfonamido)-3-methylbutanoyl]-4-methylpiperidine-2-carboxamide

(2S,4S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-1-[(2S)-2-(methanesulfonamido)-3-methylbutanoyl]-4-methylpiperidine-2-carboxamide (PubChem CID 162442801) has the molecular formula C27H37N5O6S2 and a molecular weight of 591.76 g/mol. Its IUPAC name is (2S,4S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-1-[(2S)-2-(methanesulfonamido)-3-methylbutanoyl]-4-methylpiperidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-1-[(2S)-2-(methanesulfonamido)-3-methylbutanoyl]-4-methylpiperidine-2-carboxamide
• PubChem CID: 162442801
• Molecular Formula: C27H37N5O6S2
• Molecular Weight: 591.76 g/mol
• Exact Mass: 591.22
• IUPAC Name: (2S,4S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-1-[(2S)-2-(methanesulfonamido)-3-methylbutanoyl]-4-methylpiperidine-2-carboxamide
• SMILES: CC(C)[C@H](NS(C)(=O)=O)C(=O)N1CC[C@H](C)C[C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1
• InChI: InChI=1S/C27H37N5O6S2/c1-15(2)22(31-40(4,37)38)27(36)32-12-10-16(3)13-20(32)25(35)29-19(14-17-9-11-28-24(17)34)23(33)26-30-18-7-5-6-8-21(18)39-26/h5-8,15-17,19-20,22,31H,9-14H2,1-4H3,(H,28,34)(H,29,35)/t16-,17-,19-,20-,22-/m0/s1
• InChIKey: VNTSLFJZLJRBNF-DFPMAUPISA-N
• XLogP: 1.69
• TPSA: 154.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.76
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-1-[(2S)-2-(methanesulfonamido)-3-methylbutanoyl]-4-methylpiperidine-2-carboxamide?

The IUPAC name of (2S,4S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-1-[(2S)-2-(methanesulfonamido)-3-methylbutanoyl]-4-methylpiperidine-2-carboxamide (CID 162442801) is (2S,4S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-1-[(2S)-2-(methanesulfonamido)-3-methylbutanoyl]-4-methylpiperidine-2-carboxamide.

What is the SMILES notation for (2S,4S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-1-[(2S)-2-(methanesulfonamido)-3-methylbutanoyl]-4-methylpiperidine-2-carboxamide?

The canonical SMILES for (2S,4S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-1-[(2S)-2-(methanesulfonamido)-3-methylbutanoyl]-4-methylpiperidine-2-carboxamide is CC(C)[C@H](NS(C)(=O)=O)C(=O)N1CC[C@H](C)C[C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1.

What is the InChIKey of (2S,4S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-1-[(2S)-2-(methanesulfonamido)-3-methylbutanoyl]-4-methylpiperidine-2-carboxamide?

The InChIKey is VNTSLFJZLJRBNF-DFPMAUPISA-N. The full InChI is InChI=1S/C27H37N5O6S2/c1-15(2)22(31-40(4,37)38)27(36)32-12-10-16(3)13-20(32)25(35)29-19(14-17-9-11-28-24(17)34)23(33)26-30-18-7-5-6-8-21(18)39-26/h5-8,15-17,19-20,22,31H,9-14H2,1-4H3,(H,28,34)(H,29,35)/t16-,17-,19-,20-,22-/m0/s1.

What are the key properties of (2S,4S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-1-[(2S)-2-(methanesulfonamido)-3-methylbutanoyl]-4-methylpiperidine-2-carboxamide?

(2S,4S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-1-[(2S)-2-(methanesulfonamido)-3-methylbutanoyl]-4-methylpiperidine-2-carboxamide has a molecular weight of 591.76 g/mol, XLogP of 1.69, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-1-[(2S)-2-(methanesulfonamido)-3-methylbutanoyl]-4-methylpiperidine-2-carboxamide is sourced from PubChem (CID 162442801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).