(2S,4S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-4-(2-methylpropanoylamino)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide

C32H48N4O4 — CID 167705873

About (2S,4S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-4-(2-methylpropanoylamino)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide

(2S,4S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-4-(2-methylpropanoylamino)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide (PubChem CID 167705873) has the molecular formula C32H48N4O4 and a molecular weight of 552.76 g/mol. Its IUPAC name is (2S,4S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-4-(2-methylpropanoylamino)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-4-(2-methylpropanoylamino)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide
• PubChem CID: 167705873
• Molecular Formula: C32H48N4O4
• Molecular Weight: 552.76 g/mol
• Exact Mass: 552.37
• IUPAC Name: (2S,4S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-4-(2-methylpropanoylamino)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide
• SMILES: CN[C@@H](C)C(=O)C[C@H](C(=O)N1C[C@@H](NC(=O)C(C)C)C[C@H]1C(=O)NC1CCCc2ccccc21)C1CCCCC1
• InChI: InChI=1S/C32H48N4O4/c1-20(2)30(38)34-24-17-28(31(39)35-27-16-10-14-22-13-8-9-15-25(22)27)36(19-24)32(40)26(18-29(37)21(3)33-4)23-11-6-5-7-12-23/h8-9,13,15,20-21,23-24,26-28,33H,5-7,10-12,14,16-19H2,1-4H3,(H,34,38)(H,35,39)/t21-,24-,26-,27?,28-/m0/s1
• InChIKey: ZCDRTKHFZFGHBP-NTBOSDIHSA-N
• XLogP: 3.69
• TPSA: 107.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.76
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-4-(2-methylpropanoylamino)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-4-(2-methylpropanoylamino)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide (CID 167705873) is (2S,4S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-4-(2-methylpropanoylamino)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-4-(2-methylpropanoylamino)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-4-(2-methylpropanoylamino)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide is CN[C@@H](C)C(=O)C[C@H](C(=O)N1C[C@@H](NC(=O)C(C)C)C[C@H]1C(=O)NC1CCCc2ccccc21)C1CCCCC1.

What is the InChIKey of (2S,4S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-4-(2-methylpropanoylamino)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide?

The InChIKey is ZCDRTKHFZFGHBP-NTBOSDIHSA-N. The full InChI is InChI=1S/C32H48N4O4/c1-20(2)30(38)34-24-17-28(31(39)35-27-16-10-14-22-13-8-9-15-25(22)27)36(19-24)32(40)26(18-29(37)21(3)33-4)23-11-6-5-7-12-23/h8-9,13,15,20-21,23-24,26-28,33H,5-7,10-12,14,16-19H2,1-4H3,(H,34,38)(H,35,39)/t21-,24-,26-,27?,28-/m0/s1.

What are the key properties of (2S,4S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-4-(2-methylpropanoylamino)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide?

(2S,4S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-4-(2-methylpropanoylamino)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide has a molecular weight of 552.76 g/mol, XLogP of 3.69, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-4-(2-methylpropanoylamino)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 167705873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).