(2R)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-4-(7-chloro-6-fluoro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanamide

C25H29ClFN3O4 — CID 163457933

About (2R)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-4-(7-chloro-6-fluoro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanamide

(2R)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-4-(7-chloro-6-fluoro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanamide (PubChem CID 163457933) has the molecular formula C25H29ClFN3O4 and a molecular weight of 489.98 g/mol. Its IUPAC name is (2R)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-4-(7-chloro-6-fluoro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-4-(7-chloro-6-fluoro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanamide
• PubChem CID: 163457933
• Molecular Formula: C25H29ClFN3O4
• Molecular Weight: 489.98 g/mol
• Exact Mass: 489.18
• IUPAC Name: (2R)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-4-(7-chloro-6-fluoro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanamide
• SMILES: NC(=O)[C@H](C[C@@H]1CCCCC1=O)NC(=O)[C@@H](CC(=O)c1cc2ccc(F)c(Cl)c2[nH]1)CC1CC1
• InChI: InChI=1S/C25H29ClFN3O4/c26-22-17(27)8-7-15-11-18(29-23(15)22)21(32)12-16(9-13-5-6-13)25(34)30-19(24(28)33)10-14-3-1-2-4-20(14)31/h7-8,11,13-14,16,19,29H,1-6,9-10,12H2,(H2,28,33)(H,30,34)/t14-,16+,19-/m0/s1
• InChIKey: JCRCVUSMLFTVOW-GMBSWORKSA-N
• XLogP: 4.07
• TPSA: 122.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.98
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-4-(7-chloro-6-fluoro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanamide?

The IUPAC name of (2R)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-4-(7-chloro-6-fluoro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanamide (CID 163457933) is (2R)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-4-(7-chloro-6-fluoro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanamide.

What is the SMILES notation for (2R)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-4-(7-chloro-6-fluoro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanamide?

The canonical SMILES for (2R)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-4-(7-chloro-6-fluoro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanamide is NC(=O)[C@H](C[C@@H]1CCCCC1=O)NC(=O)[C@@H](CC(=O)c1cc2ccc(F)c(Cl)c2[nH]1)CC1CC1.

What is the InChIKey of (2R)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-4-(7-chloro-6-fluoro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanamide?

The InChIKey is JCRCVUSMLFTVOW-GMBSWORKSA-N. The full InChI is InChI=1S/C25H29ClFN3O4/c26-22-17(27)8-7-15-11-18(29-23(15)22)21(32)12-16(9-13-5-6-13)25(34)30-19(24(28)33)10-14-3-1-2-4-20(14)31/h7-8,11,13-14,16,19,29H,1-6,9-10,12H2,(H2,28,33)(H,30,34)/t14-,16+,19-/m0/s1.

What are the key properties of (2R)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-4-(7-chloro-6-fluoro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanamide?

(2R)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-4-(7-chloro-6-fluoro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanamide has a molecular weight of 489.98 g/mol, XLogP of 4.07, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2S)-1-amino-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]-4-(7-chloro-6-fluoro-1H-indol-2-yl)-2-(cyclopropylmethyl)-4-oxobutanamide is sourced from PubChem (CID 163457933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).