2-methylpropyl N-[(2S)-1-[(2S,4R)-4-carbamimidoyl-2-(cyclohexylmethylcarbamoyl)pyrrolidin-1-yl]-3-cyclopentylsulfanyl-3-methyl-1-oxobutan-2-yl]carbamate

C28H49N5O4S — CID 70022602

IUPAC2-methylpropyl N-[(2S)-1-[(2S,4R)-4-carbamimidoyl-2-(cyclohexylmethylcarbamoyl)pyrrolidin-1-yl]-3-cyclopentylsulfanyl-3-methyl-1-oxobutan-2-yl]carbamate
SMILES[H]/N=C(\N)[C@@H]1C[C@@H](C(=O)NCC2CCCCC2)N(C(=O)[C@H](NC(=O)OCC(C)C)C(C)(C)SC2CCCC2)C1
InChIInChI=1S/C28H49N5O4S/c1-18(2)17-37-27(36)32-23(28(3,4)38-21-12-8-9-13-21)26(35)33-16-20(24(29)30)14-22(33)25(34)31-15-19-10-6-5-7-11-19/h18-23H,5-17H2,1-4H3,(H3,29,30)(H,31,34)(H,32,36)/t20-,22+,23+/m1/s1
InChIKeyPSAQXMQWGCXVFN-PUHATCMVSA-N
MW551.80 g/mol
LogP4.04
Rot. Bonds11

About 2-methylpropyl N-[(2S)-1-[(2S,4R)-4-carbamimidoyl-2-(cyclohexylmethylcarbamoyl)pyrrolidin-1-yl]-3-cyclopentylsulfanyl-3-methyl-1-oxobutan-2-yl]carbamate

2-methylpropyl N-[(2S)-1-[(2S,4R)-4-carbamimidoyl-2-(cyclohexylmethylcarbamoyl)pyrrolidin-1-yl]-3-cyclopentylsulfanyl-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 70022602) has the molecular formula C28H49N5O4S and a molecular weight of 551.80 g/mol. Its IUPAC name is 2-methylpropyl N-[(2S)-1-[(2S,4R)-4-carbamimidoyl-2-(cyclohexylmethylcarbamoyl)pyrrolidin-1-yl]-3-cyclopentylsulfanyl-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Name2-methylpropyl N-[(2S)-1-[(2S,4R)-4-carbamimidoyl-2-(cyclohexylmethylcarbamoyl)pyrrolidin-1-yl]-3-cyclopentylsulfanyl-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID70022602
Molecular FormulaC28H49N5O4S
Molecular Weight551.80 g/mol
Exact Mass551.35
IUPAC Name2-methylpropyl N-[(2S)-1-[(2S,4R)-4-carbamimidoyl-2-(cyclohexylmethylcarbamoyl)pyrrolidin-1-yl]-3-cyclopentylsulfanyl-3-methyl-1-oxobutan-2-yl]carbamate
SMILES[H]/N=C(\N)[C@@H]1C[C@@H](C(=O)NCC2CCCCC2)N(C(=O)[C@H](NC(=O)OCC(C)C)C(C)(C)SC2CCCC2)C1
InChIInChI=1S/C28H49N5O4S/c1-18(2)17-37-27(36)32-23(28(3,4)38-21-12-8-9-13-21)26(35)33-16-20(24(29)30)14-22(33)25(34)31-15-19-10-6-5-7-11-19/h18-23H,5-17H2,1-4H3,(H3,29,30)(H,31,34)(H,32,36)/t20-,22+,23+/m1/s1
InChIKeyPSAQXMQWGCXVFN-PUHATCMVSA-N
XLogP4.04
TPSA137.61 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.80
LogP ≤ 54.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-methylpropyl N-[(2S)-1-[(2S,4R)-4-carbamimidoyl-2-(cyclohexylmethylcarbamoyl)pyrrolidin-1-yl]-3-cyclopentylsulfanyl-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

ethyl N-[(2S)-1-[(2S,4R)-4-amino-2-(cyclohexylmethylcarbamoyl)pyrrolidin-1-yl]-3-cyclopentylsulfanyl-3-methyl-1-oxobutan-2-yl]carbamate
CID 70023664
2-methylpropyl N-[(2S)-1-[(2S,4R)-4-amino-2-(cyclohexylmethylcarbamoyl)pyrrolidin-1-yl]-3-methyl-1-oxo-3-propan-2-ylsulfanylbutan-2-yl]carbamate
CID 70023441
2-methylpropyl N-[1-[2-[(4-aminocyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-cyclopentylsulfanyl-3-methyl-1-oxobutan-2-yl]carbamate
CID 21202146
propyl N-[(2S)-1-[(2S)-2-[(4-carbamimidoylcyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-cyclopentylsulfanyl-3-methyl-1-oxobutan-2-yl]carbamate
CID 70023434
ethyl N-[(2S)-1-[(2S)-2-[(4-carbamimidoylcyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-3-(2-methylpropylsulfanyl)-1-oxobutan-2-yl]carbamate
CID 70022610
ethyl N-[(2S)-1-[(2S,4R)-4-amino-2-(cyclohexylmethylcarbamoyl)pyrrolidin-1-yl]-3-methyl-1-oxo-3-propylsulfanylbutan-2-yl]carbamate
CID 70023843
ethyl N-[1-[2-[(4-aminocyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-cyclopentylsulfanyl-3-methyl-1-oxobutan-2-yl]carbamate
CID 21202174
propan-2-yl N-[(2S)-1-[(2S,4R)-4-amino-2-(cyclohexylmethylcarbamoyl)pyrrolidin-1-yl]-3-butylsulfanyl-3-methyl-1-oxobutan-2-yl]carbamate
CID 70023651
butyl N-[(2S)-3-butylsulfanyl-1-[(2S)-2-[(4-carbamimidoylcyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 70023467
(4R)-4-cyclohexylsulfanyl-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carboxylic acid
CID 58715260
(2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-methylpropoxycarbonylamino)butanoyl]-4-methylpyrrolidine-2-carboxylic acid
CID 11595335
propan-2-yl N-[1-[2-[(4-aminocyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-3-(2-methylpropylsulfanyl)-1-oxobutan-2-yl]carbamate
CID 21202108

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[(2S)-1-[(2S,4R)-4-carbamimidoyl-2-(cyclohexylmethylcarbamoyl)pyrrolidin-1-yl]-3-cyclopentylsulfanyl-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of 2-methylpropyl N-[(2S)-1-[(2S,4R)-4-carbamimidoyl-2-(cyclohexylmethylcarbamoyl)pyrrolidin-1-yl]-3-cyclopentylsulfanyl-3-methyl-1-oxobutan-2-yl]carbamate (CID 70022602) is 2-methylpropyl N-[(2S)-1-[(2S,4R)-4-carbamimidoyl-2-(cyclohexylmethylcarbamoyl)pyrrolidin-1-yl]-3-cyclopentylsulfanyl-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for 2-methylpropyl N-[(2S)-1-[(2S,4R)-4-carbamimidoyl-2-(cyclohexylmethylcarbamoyl)pyrrolidin-1-yl]-3-cyclopentylsulfanyl-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for 2-methylpropyl N-[(2S)-1-[(2S,4R)-4-carbamimidoyl-2-(cyclohexylmethylcarbamoyl)pyrrolidin-1-yl]-3-cyclopentylsulfanyl-3-methyl-1-oxobutan-2-yl]carbamate is [H]/N=C(\N)[C@@H]1C[C@@H](C(=O)NCC2CCCCC2)N(C(=O)[C@H](NC(=O)OCC(C)C)C(C)(C)SC2CCCC2)C1.
What is the InChIKey of 2-methylpropyl N-[(2S)-1-[(2S,4R)-4-carbamimidoyl-2-(cyclohexylmethylcarbamoyl)pyrrolidin-1-yl]-3-cyclopentylsulfanyl-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is PSAQXMQWGCXVFN-PUHATCMVSA-N. The full InChI is InChI=1S/C28H49N5O4S/c1-18(2)17-37-27(36)32-23(28(3,4)38-21-12-8-9-13-21)26(35)33-16-20(24(29)30)14-22(33)25(34)31-15-19-10-6-5-7-11-19/h18-23H,5-17H2,1-4H3,(H3,29,30)(H,31,34)(H,32,36)/t20-,22+,23+/m1/s1.
What are the key properties of 2-methylpropyl N-[(2S)-1-[(2S,4R)-4-carbamimidoyl-2-(cyclohexylmethylcarbamoyl)pyrrolidin-1-yl]-3-cyclopentylsulfanyl-3-methyl-1-oxobutan-2-yl]carbamate?
2-methylpropyl N-[(2S)-1-[(2S,4R)-4-carbamimidoyl-2-(cyclohexylmethylcarbamoyl)pyrrolidin-1-yl]-3-cyclopentylsulfanyl-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 551.80 g/mol, XLogP of 4.04, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[(2S)-1-[(2S,4R)-4-carbamimidoyl-2-(cyclohexylmethylcarbamoyl)pyrrolidin-1-yl]-3-cyclopentylsulfanyl-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 70022602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).