N-[(2S)-2-cyclopentyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-3-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpropanamide

C31H47N5O5S2 — CID 142454407

About N-[(2S)-2-cyclopentyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-3-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpropanamide

N-[(2S)-2-cyclopentyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-3-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpropanamide (PubChem CID 142454407) has the molecular formula C31H47N5O5S2 and a molecular weight of 633.88 g/mol. Its IUPAC name is N-[(2S)-2-cyclopentyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-3-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[(2S)-2-cyclopentyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-3-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpropanamide
• PubChem CID: 142454407
• Molecular Formula: C31H47N5O5S2
• Molecular Weight: 633.88 g/mol
• Exact Mass: 633.30
• IUPAC Name: N-[(2S)-2-cyclopentyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-3-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpropanamide
• SMILES: CCC(=O)N[C@@H](Cc1nc2ccc(C(C)C)cc2s1)C(=O)N[C@H](CNC(=O)C(C)CN1CCS(=O)(=O)CC1)C1CCCC1
• InChI: InChI=1S/C31H47N5O5S2/c1-5-28(37)33-25(17-29-34-24-11-10-23(20(2)3)16-27(24)42-29)31(39)35-26(22-8-6-7-9-22)18-32-30(38)21(4)19-36-12-14-43(40,41)15-13-36/h10-11,16,20-22,25-26H,5-9,12-15,17-19H2,1-4H3,(H,32,38)(H,33,37)(H,35,39)/t21?,25-,26+/m0/s1
• InChIKey: KVQQAOKSVAFWMW-PBTPRMJDSA-N
• XLogP: 3.01
• TPSA: 137.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.88
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-cyclopentyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-3-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpropanamide?

The IUPAC name of N-[(2S)-2-cyclopentyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-3-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpropanamide (CID 142454407) is N-[(2S)-2-cyclopentyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-3-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpropanamide.

What is the SMILES notation for N-[(2S)-2-cyclopentyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-3-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpropanamide?

The canonical SMILES for N-[(2S)-2-cyclopentyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-3-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpropanamide is CCC(=O)N[C@@H](Cc1nc2ccc(C(C)C)cc2s1)C(=O)N[C@H](CNC(=O)C(C)CN1CCS(=O)(=O)CC1)C1CCCC1.

What is the InChIKey of N-[(2S)-2-cyclopentyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-3-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpropanamide?

The InChIKey is KVQQAOKSVAFWMW-PBTPRMJDSA-N. The full InChI is InChI=1S/C31H47N5O5S2/c1-5-28(37)33-25(17-29-34-24-11-10-23(20(2)3)16-27(24)42-29)31(39)35-26(22-8-6-7-9-22)18-32-30(38)21(4)19-36-12-14-43(40,41)15-13-36/h10-11,16,20-22,25-26H,5-9,12-15,17-19H2,1-4H3,(H,32,38)(H,33,37)(H,35,39)/t21?,25-,26+/m0/s1.

What are the key properties of N-[(2S)-2-cyclopentyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-3-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpropanamide?

N-[(2S)-2-cyclopentyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-3-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpropanamide has a molecular weight of 633.88 g/mol, XLogP of 3.01, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-cyclopentyl-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-3-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpropanamide is sourced from PubChem (CID 142454407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).