propyl N-[(2R)-1-[(2S,4R)-4-amino-2-(cyclohexylmethylcarbamoyl)pyrrolidin-1-yl]-3-(2-methylbutan-2-yloxy)-1-oxopropan-2-yl]carbamate

C24H44N4O5 — CID 54444583

IUPACpropyl N-[(2R)-1-[(2S,4R)-4-amino-2-(cyclohexylmethylcarbamoyl)pyrrolidin-1-yl]-3-(2-methylbutan-2-yloxy)-1-oxopropan-2-yl]carbamate
SMILESCCCOC(=O)N[C@H](COC(C)(C)CC)C(=O)N1C[C@H](N)C[C@H]1C(=O)NCC1CCCCC1
InChIInChI=1S/C24H44N4O5/c1-5-12-32-23(31)27-19(16-33-24(3,4)6-2)22(30)28-15-18(25)13-20(28)21(29)26-14-17-10-8-7-9-11-17/h17-20H,5-16,25H2,1-4H3,(H,26,29)(H,27,31)/t18-,19-,20+/m1/s1
InChIKeyWQPDUFAAJZDJJE-AQNXPRMDSA-N
MW468.64 g/mol
LogP2.32
Rot. Bonds11

About propyl N-[(2R)-1-[(2S,4R)-4-amino-2-(cyclohexylmethylcarbamoyl)pyrrolidin-1-yl]-3-(2-methylbutan-2-yloxy)-1-oxopropan-2-yl]carbamate

propyl N-[(2R)-1-[(2S,4R)-4-amino-2-(cyclohexylmethylcarbamoyl)pyrrolidin-1-yl]-3-(2-methylbutan-2-yloxy)-1-oxopropan-2-yl]carbamate (PubChem CID 54444583) has the molecular formula C24H44N4O5 and a molecular weight of 468.64 g/mol. Its IUPAC name is propyl N-[(2R)-1-[(2S,4R)-4-amino-2-(cyclohexylmethylcarbamoyl)pyrrolidin-1-yl]-3-(2-methylbutan-2-yloxy)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namepropyl N-[(2R)-1-[(2S,4R)-4-amino-2-(cyclohexylmethylcarbamoyl)pyrrolidin-1-yl]-3-(2-methylbutan-2-yloxy)-1-oxopropan-2-yl]carbamate
PubChem CID54444583
Molecular FormulaC24H44N4O5
Molecular Weight468.64 g/mol
Exact Mass468.33
IUPAC Namepropyl N-[(2R)-1-[(2S,4R)-4-amino-2-(cyclohexylmethylcarbamoyl)pyrrolidin-1-yl]-3-(2-methylbutan-2-yloxy)-1-oxopropan-2-yl]carbamate
SMILESCCCOC(=O)N[C@H](COC(C)(C)CC)C(=O)N1C[C@H](N)C[C@H]1C(=O)NCC1CCCCC1
InChIInChI=1S/C24H44N4O5/c1-5-12-32-23(31)27-19(16-33-24(3,4)6-2)22(30)28-15-18(25)13-20(28)21(29)26-14-17-10-8-7-9-11-17/h17-20H,5-16,25H2,1-4H3,(H,26,29)(H,27,31)/t18-,19-,20+/m1/s1
InChIKeyWQPDUFAAJZDJJE-AQNXPRMDSA-N
XLogP2.32
TPSA122.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.64
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze propyl N-[(2R)-1-[(2S,4R)-4-amino-2-(cyclohexylmethylcarbamoyl)pyrrolidin-1-yl]-3-(2-methylbutan-2-yloxy)-1-oxopropan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propyl N-[(2R)-1-[(2S,4R)-4-amino-2-(cyclohexylmethylcarbamoyl)pyrrolidin-1-yl]-3-(2-methylbutan-2-yloxy)-1-oxopropan-2-yl]carbamate?
The IUPAC name of propyl N-[(2R)-1-[(2S,4R)-4-amino-2-(cyclohexylmethylcarbamoyl)pyrrolidin-1-yl]-3-(2-methylbutan-2-yloxy)-1-oxopropan-2-yl]carbamate (CID 54444583) is propyl N-[(2R)-1-[(2S,4R)-4-amino-2-(cyclohexylmethylcarbamoyl)pyrrolidin-1-yl]-3-(2-methylbutan-2-yloxy)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for propyl N-[(2R)-1-[(2S,4R)-4-amino-2-(cyclohexylmethylcarbamoyl)pyrrolidin-1-yl]-3-(2-methylbutan-2-yloxy)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for propyl N-[(2R)-1-[(2S,4R)-4-amino-2-(cyclohexylmethylcarbamoyl)pyrrolidin-1-yl]-3-(2-methylbutan-2-yloxy)-1-oxopropan-2-yl]carbamate is CCCOC(=O)N[C@H](COC(C)(C)CC)C(=O)N1C[C@H](N)C[C@H]1C(=O)NCC1CCCCC1.
What is the InChIKey of propyl N-[(2R)-1-[(2S,4R)-4-amino-2-(cyclohexylmethylcarbamoyl)pyrrolidin-1-yl]-3-(2-methylbutan-2-yloxy)-1-oxopropan-2-yl]carbamate?
The InChIKey is WQPDUFAAJZDJJE-AQNXPRMDSA-N. The full InChI is InChI=1S/C24H44N4O5/c1-5-12-32-23(31)27-19(16-33-24(3,4)6-2)22(30)28-15-18(25)13-20(28)21(29)26-14-17-10-8-7-9-11-17/h17-20H,5-16,25H2,1-4H3,(H,26,29)(H,27,31)/t18-,19-,20+/m1/s1.
What are the key properties of propyl N-[(2R)-1-[(2S,4R)-4-amino-2-(cyclohexylmethylcarbamoyl)pyrrolidin-1-yl]-3-(2-methylbutan-2-yloxy)-1-oxopropan-2-yl]carbamate?
propyl N-[(2R)-1-[(2S,4R)-4-amino-2-(cyclohexylmethylcarbamoyl)pyrrolidin-1-yl]-3-(2-methylbutan-2-yloxy)-1-oxopropan-2-yl]carbamate has a molecular weight of 468.64 g/mol, XLogP of 2.32, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl N-[(2R)-1-[(2S,4R)-4-amino-2-(cyclohexylmethylcarbamoyl)pyrrolidin-1-yl]-3-(2-methylbutan-2-yloxy)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 54444583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).