(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(1H-indole-2-carbonyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide

C28H35N5O3S — CID 24857348

About (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(1H-indole-2-carbonyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide

(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(1H-indole-2-carbonyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide (PubChem CID 24857348) has the molecular formula C28H35N5O3S and a molecular weight of 521.69 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(1H-indole-2-carbonyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(1H-indole-2-carbonyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
• PubChem CID: 24857348
• Molecular Formula: C28H35N5O3S
• Molecular Weight: 521.69 g/mol
• Exact Mass: 521.25
• IUPAC Name: (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(1H-indole-2-carbonyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2cc3ccccc3[nH]2)cs1)C1CCCCC1
• InChI: InChI=1S/C28H35N5O3S/c1-17(29-2)26(35)32-24(18-9-4-3-5-10-18)28(36)33-14-8-13-23(33)27-31-22(16-37-27)25(34)21-15-19-11-6-7-12-20(19)30-21/h6-7,11-12,15-18,23-24,29-30H,3-5,8-10,13-14H2,1-2H3,(H,32,35)/t17-,23-,24-/m0/s1
• InChIKey: UAIWGTYMOQVDRN-DPSWKAHMSA-N
• XLogP: 4.19
• TPSA: 107.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.69
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(1H-indole-2-carbonyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?

The IUPAC name of (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(1H-indole-2-carbonyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide (CID 24857348) is (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(1H-indole-2-carbonyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide.

What is the SMILES notation for (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(1H-indole-2-carbonyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?

The canonical SMILES for (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(1H-indole-2-carbonyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2cc3ccccc3[nH]2)cs1)C1CCCCC1.

What is the InChIKey of (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(1H-indole-2-carbonyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?

The InChIKey is UAIWGTYMOQVDRN-DPSWKAHMSA-N. The full InChI is InChI=1S/C28H35N5O3S/c1-17(29-2)26(35)32-24(18-9-4-3-5-10-18)28(36)33-14-8-13-23(33)27-31-22(16-37-27)25(34)21-15-19-11-6-7-12-20(19)30-21/h6-7,11-12,15-18,23-24,29-30H,3-5,8-10,13-14H2,1-2H3,(H,32,35)/t17-,23-,24-/m0/s1.

What are the key properties of (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(1H-indole-2-carbonyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?

(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(1H-indole-2-carbonyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide has a molecular weight of 521.69 g/mol, XLogP of 4.19, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(1H-indole-2-carbonyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 24857348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).