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

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

propyl N-[(2S)-1-[(2S)-2-[(4-carbamimidoylcyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-cyclopentylsulfanyl-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 70023434) has the molecular formula C27H47N5O4S and a molecular weight of 537.77 g/mol. Its IUPAC name is propyl N-[(2S)-1-[(2S)-2-[(4-carbamimidoylcyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-cyclopentylsulfanyl-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Name	propyl N-[(2S)-1-[(2S)-2-[(4-carbamimidoylcyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-cyclopentylsulfanyl-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID	70023434
Molecular Formula	C27H47N5O4S
Molecular Weight	537.77 g/mol
Exact Mass	537.33
IUPAC Name	propyl N-[(2S)-1-[(2S)-2-[(4-carbamimidoylcyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-cyclopentylsulfanyl-3-methyl-1-oxobutan-2-yl]carbamate
SMILES	[H]/N=C(\N)C1CCC(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](NC(=O)OCCC)C(C)(C)SC2CCCC2)CC1
InChI	InChI=1S/C27H47N5O4S/c1-4-16-36-26(35)31-22(27(2,3)37-20-8-5-6-9-20)25(34)32-15-7-10-21(32)24(33)30-17-18-11-13-19(14-12-18)23(28)29/h18-22H,4-17H2,1-3H3,(H3,28,29)(H,30,33)(H,31,35)/t18?,19?,21-,22-/m0/s1
InChIKey	BICYRQDLEJWRRB-NZUHHQEFSA-N
XLogP	3.80
TPSA	137.61 Å²
H-Bond Donors	4
H-Bond Acceptors	6
Rotatable Bonds	11
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.77
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of propyl N-[(2S)-1-[(2S)-2-[(4-carbamimidoylcyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-cyclopentylsulfanyl-3-methyl-1-oxobutan-2-yl]carbamate (CID 70023434) is propyl N-[(2S)-1-[(2S)-2-[(4-carbamimidoylcyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-cyclopentylsulfanyl-3-methyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for propyl N-[(2S)-1-[(2S)-2-[(4-carbamimidoylcyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-cyclopentylsulfanyl-3-methyl-1-oxobutan-2-yl]carbamate is [H]/N=C(\N)C1CCC(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](NC(=O)OCCC)C(C)(C)SC2CCCC2)CC1.

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

The InChIKey is BICYRQDLEJWRRB-NZUHHQEFSA-N. The full InChI is InChI=1S/C27H47N5O4S/c1-4-16-36-26(35)31-22(27(2,3)37-20-8-5-6-9-20)25(34)32-15-7-10-21(32)24(33)30-17-18-11-13-19(14-12-18)23(28)29/h18-22H,4-17H2,1-3H3,(H3,28,29)(H,30,33)(H,31,35)/t18?,19?,21-,22-/m0/s1.

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

propyl N-[(2S)-1-[(2S)-2-[(4-carbamimidoylcyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-cyclopentylsulfanyl-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 537.77 g/mol, XLogP of 3.80, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propyl N-[(2S)-1-[(2S)-2-[(4-carbamimidoylcyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-cyclopentylsulfanyl-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 70023434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).