cyclohexyl (2S)-1-[(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate

C35H61N5O5 — CID 59234274

About cyclohexyl (2S)-1-[(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate

cyclohexyl (2S)-1-[(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate (PubChem CID 59234274) has the molecular formula C35H61N5O5 and a molecular weight of 631.90 g/mol. Its IUPAC name is cyclohexyl (2S)-1-[(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: cyclohexyl (2S)-1-[(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
• PubChem CID: 59234274
• Molecular Formula: C35H61N5O5
• Molecular Weight: 631.90 g/mol
• Exact Mass: 631.47
• IUPAC Name: cyclohexyl (2S)-1-[(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
• SMILES: CC(C)[C@@H](CN1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)OC1CCCCC1)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)C(C)(C)C
• InChI: InChI=1S/C35H61N5O5/c1-24(2)29(38(7)33(43)30(35(3,4)5)36-31(41)26-17-11-12-20-37(26)6)23-39-21-13-18-27(39)32(42)40-22-14-19-28(40)34(44)45-25-15-9-8-10-16-25/h24-30H,8-23H2,1-7H3,(H,36,41)/t26-,27+,28+,29-,30-/m1/s1
• InChIKey: HIYUSQKPXBYDFW-HBMYTODVSA-N
• XLogP: 3.82
• TPSA: 102.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.90
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of cyclohexyl (2S)-1-[(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?

The IUPAC name of cyclohexyl (2S)-1-[(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate (CID 59234274) is cyclohexyl (2S)-1-[(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for cyclohexyl (2S)-1-[(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?

The canonical SMILES for cyclohexyl (2S)-1-[(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate is CC(C)[C@@H](CN1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)OC1CCCCC1)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)C(C)(C)C.

What is the InChIKey of cyclohexyl (2S)-1-[(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?

The InChIKey is HIYUSQKPXBYDFW-HBMYTODVSA-N. The full InChI is InChI=1S/C35H61N5O5/c1-24(2)29(38(7)33(43)30(35(3,4)5)36-31(41)26-17-11-12-20-37(26)6)23-39-21-13-18-27(39)32(42)40-22-14-19-28(40)34(44)45-25-15-9-8-10-16-25/h24-30H,8-23H2,1-7H3,(H,36,41)/t26-,27+,28+,29-,30-/m1/s1.

What are the key properties of cyclohexyl (2S)-1-[(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?

cyclohexyl (2S)-1-[(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate has a molecular weight of 631.90 g/mol, XLogP of 3.82, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl (2S)-1-[(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 59234274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).