tert-butyl N-[(1R)-2-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate

C26H39N5O4 — CID 156851557

IUPACtert-butyl N-[(1R)-2-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](NC(=O)OC(C)(C)C)C2CCCCC2)cc1
InChIInChI=1S/C26H39N5O4/c1-26(2,3)35-25(34)30-21(18-8-5-4-6-9-18)24(33)31-15-7-10-20(31)23(32)29-16-17-11-13-19(14-12-17)22(27)28/h11-14,18,20-21H,4-10,15-16H2,1-3H3,(H3,27,28)(H,29,32)(H,30,34)/t20-,21+/m0/s1
InChIKeyFRNXTADXNROXEK-LEWJYISDSA-N
MW485.63 g/mol
LogP3.05
Rot. Bonds7

About tert-butyl N-[(1R)-2-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate

tert-butyl N-[(1R)-2-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate (PubChem CID 156851557) has the molecular formula C26H39N5O4 and a molecular weight of 485.63 g/mol. Its IUPAC name is tert-butyl N-[(1R)-2-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-2-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate
PubChem CID156851557
Molecular FormulaC26H39N5O4
Molecular Weight485.63 g/mol
Exact Mass485.30
IUPAC Nametert-butyl N-[(1R)-2-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](NC(=O)OC(C)(C)C)C2CCCCC2)cc1
InChIInChI=1S/C26H39N5O4/c1-26(2,3)35-25(34)30-21(18-8-5-4-6-9-18)24(33)31-15-7-10-20(31)23(32)29-16-17-11-13-19(14-12-17)22(27)28/h11-14,18,20-21H,4-10,15-16H2,1-3H3,(H3,27,28)(H,29,32)(H,30,34)/t20-,21+/m0/s1
InChIKeyFRNXTADXNROXEK-LEWJYISDSA-N
XLogP3.05
TPSA137.61 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.63
LogP ≤ 53.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-2-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-2-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate (CID 156851557) is tert-butyl N-[(1R)-2-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-2-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-2-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate is [H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](NC(=O)OC(C)(C)C)C2CCCCC2)cc1.
What is the InChIKey of tert-butyl N-[(1R)-2-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate?
The InChIKey is FRNXTADXNROXEK-LEWJYISDSA-N. The full InChI is InChI=1S/C26H39N5O4/c1-26(2,3)35-25(34)30-21(18-8-5-4-6-9-18)24(33)31-15-7-10-20(31)23(32)29-16-17-11-13-19(14-12-17)22(27)28/h11-14,18,20-21H,4-10,15-16H2,1-3H3,(H3,27,28)(H,29,32)(H,30,34)/t20-,21+/m0/s1.
What are the key properties of tert-butyl N-[(1R)-2-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate?
tert-butyl N-[(1R)-2-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate has a molecular weight of 485.63 g/mol, XLogP of 3.05, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-2-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate is sourced from PubChem (CID 156851557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).