butyl N-[(2S)-3-butylsulfanyl-1-[(2S)-2-[(4-carbamimidoylcyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C27H49N5O4S — CID 70023467

About butyl N-[(2S)-3-butylsulfanyl-1-[(2S)-2-[(4-carbamimidoylcyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

butyl N-[(2S)-3-butylsulfanyl-1-[(2S)-2-[(4-carbamimidoylcyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 70023467) has the molecular formula C27H49N5O4S and a molecular weight of 539.79 g/mol. Its IUPAC name is butyl N-[(2S)-3-butylsulfanyl-1-[(2S)-2-[(4-carbamimidoylcyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: butyl N-[(2S)-3-butylsulfanyl-1-[(2S)-2-[(4-carbamimidoylcyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 70023467
• Molecular Formula: C27H49N5O4S
• Molecular Weight: 539.79 g/mol
• Exact Mass: 539.35
• IUPAC Name: butyl N-[(2S)-3-butylsulfanyl-1-[(2S)-2-[(4-carbamimidoylcyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: [H]/N=C(\N)C1CCC(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](NC(=O)OCCCC)C(C)(C)SCCCC)CC1
• InChI: InChI=1S/C27H49N5O4S/c1-5-7-16-36-26(35)31-22(27(3,4)37-17-8-6-2)25(34)32-15-9-10-21(32)24(33)30-18-19-11-13-20(14-12-19)23(28)29/h19-22H,5-18H2,1-4H3,(H3,28,29)(H,30,33)(H,31,35)/t19?,20?,21-,22-/m0/s1
• InChIKey: RXEIMXOHOTTZLU-UJKMTWAASA-N
• XLogP: 4.04
• TPSA: 137.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.79
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butyl N-[(2S)-3-butylsulfanyl-1-[(2S)-2-[(4-carbamimidoylcyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of butyl N-[(2S)-3-butylsulfanyl-1-[(2S)-2-[(4-carbamimidoylcyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 70023467) is butyl N-[(2S)-3-butylsulfanyl-1-[(2S)-2-[(4-carbamimidoylcyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for butyl N-[(2S)-3-butylsulfanyl-1-[(2S)-2-[(4-carbamimidoylcyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for butyl N-[(2S)-3-butylsulfanyl-1-[(2S)-2-[(4-carbamimidoylcyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is [H]/N=C(\N)C1CCC(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](NC(=O)OCCCC)C(C)(C)SCCCC)CC1.

What is the InChIKey of butyl N-[(2S)-3-butylsulfanyl-1-[(2S)-2-[(4-carbamimidoylcyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is RXEIMXOHOTTZLU-UJKMTWAASA-N. The full InChI is InChI=1S/C27H49N5O4S/c1-5-7-16-36-26(35)31-22(27(3,4)37-17-8-6-2)25(34)32-15-9-10-21(32)24(33)30-18-19-11-13-20(14-12-19)23(28)29/h19-22H,5-18H2,1-4H3,(H3,28,29)(H,30,33)(H,31,35)/t19?,20?,21-,22-/m0/s1.

What are the key properties of butyl N-[(2S)-3-butylsulfanyl-1-[(2S)-2-[(4-carbamimidoylcyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

butyl N-[(2S)-3-butylsulfanyl-1-[(2S)-2-[(4-carbamimidoylcyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 539.79 g/mol, XLogP of 4.04, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for butyl N-[(2S)-3-butylsulfanyl-1-[(2S)-2-[(4-carbamimidoylcyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 70023467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).