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

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

ethyl N-[(2S)-1-[(2S)-2-[(4-carbamimidoylcyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-3-(2-methylpropylsulfanyl)-1-oxobutan-2-yl]carbamate (PubChem CID 70022610) has the molecular formula C25H45N5O4S and a molecular weight of 511.73 g/mol. Its IUPAC name is ethyl N-[(2S)-1-[(2S)-2-[(4-carbamimidoylcyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-3-(2-methylpropylsulfanyl)-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Name	ethyl N-[(2S)-1-[(2S)-2-[(4-carbamimidoylcyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-3-(2-methylpropylsulfanyl)-1-oxobutan-2-yl]carbamate
PubChem CID	70022610
Molecular Formula	C25H45N5O4S
Molecular Weight	511.73 g/mol
Exact Mass	511.32
IUPAC Name	ethyl N-[(2S)-1-[(2S)-2-[(4-carbamimidoylcyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-3-(2-methylpropylsulfanyl)-1-oxobutan-2-yl]carbamate
SMILES	[H]/N=C(\N)C1CCC(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](NC(=O)OCC)C(C)(C)SCC(C)C)CC1
InChI	InChI=1S/C25H45N5O4S/c1-6-34-24(33)29-20(25(4,5)35-15-16(2)3)23(32)30-13-7-8-19(30)22(31)28-14-17-9-11-18(12-10-17)21(26)27/h16-20H,6-15H2,1-5H3,(H3,26,27)(H,28,31)(H,29,33)/t17?,18?,19-,20-/m0/s1
InChIKey	IZDJKLAEAZJVIE-GUMHCPJTSA-N
XLogP	3.12
TPSA	137.61 Å²
H-Bond Donors	4
H-Bond Acceptors	6
Rotatable Bonds	11
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.73
LogP ≤ 5	3.12
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 ethyl N-[(2S)-1-[(2S)-2-[(4-carbamimidoylcyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-3-(2-methylpropylsulfanyl)-1-oxobutan-2-yl]carbamate?

The IUPAC name of ethyl N-[(2S)-1-[(2S)-2-[(4-carbamimidoylcyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-3-(2-methylpropylsulfanyl)-1-oxobutan-2-yl]carbamate (CID 70022610) is ethyl N-[(2S)-1-[(2S)-2-[(4-carbamimidoylcyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-3-(2-methylpropylsulfanyl)-1-oxobutan-2-yl]carbamate.

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

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

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

The InChIKey is IZDJKLAEAZJVIE-GUMHCPJTSA-N. The full InChI is InChI=1S/C25H45N5O4S/c1-6-34-24(33)29-20(25(4,5)35-15-16(2)3)23(32)30-13-7-8-19(30)22(31)28-14-17-9-11-18(12-10-17)21(26)27/h16-20H,6-15H2,1-5H3,(H3,26,27)(H,28,31)(H,29,33)/t17?,18?,19-,20-/m0/s1.

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

ethyl N-[(2S)-1-[(2S)-2-[(4-carbamimidoylcyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-3-(2-methylpropylsulfanyl)-1-oxobutan-2-yl]carbamate has a molecular weight of 511.73 g/mol, XLogP of 3.12, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[(2S)-1-[(2S)-2-[(4-carbamimidoylcyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-3-(2-methylpropylsulfanyl)-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 70022610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).