benzyl N-[(2R)-1-[(2S,4R)-2-[[(2S)-1-(1,3-benzoxazol-2-yl)-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]-1-oxo-4-piperidin-4-ylbutan-2-yl]carbamate

C45H54ClN5O7 — CID 25016275

IUPACbenzyl N-[(2R)-1-[(2S,4R)-2-[[(2S)-1-(1,3-benzoxazol-2-yl)-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]-1-oxo-4-piperidin-4-ylbutan-2-yl]carbamate
SMILESO=C(N[C@H](CCC1CCNCC1)C(=O)N1C[C@H](OCc2ccc(Cl)cc2)C[C@H]1C(=O)N[C@@H](CC1CCCCC1)C(=O)c1nc2ccccc2o1)OCc1ccccc1
InChIInChI=1S/C45H54ClN5O7/c46-34-18-15-33(16-19-34)28-56-35-26-39(42(53)48-38(25-31-9-3-1-4-10-31)41(52)43-49-36-13-7-8-14-40(36)58-43)51(27-35)44(54)37(20-17-30-21-23-47-24-22-30)50-45(55)57-29-32-11-5-2-6-12-32/h2,5-8,11-16,18-19,30-31,35,37-39,47H,1,3-4,9-10,17,20-29H2,(H,48,53)(H,50,55)/t35-,37-,38+,39+/m1/s1
InChIKeyUCBHSYHQBZGVCH-RCLBEZBBSA-N
MW812.41 g/mol
LogP7.38
Rot. Bonds16

About benzyl N-[(2R)-1-[(2S,4R)-2-[[(2S)-1-(1,3-benzoxazol-2-yl)-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]-1-oxo-4-piperidin-4-ylbutan-2-yl]carbamate

benzyl N-[(2R)-1-[(2S,4R)-2-[[(2S)-1-(1,3-benzoxazol-2-yl)-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]-1-oxo-4-piperidin-4-ylbutan-2-yl]carbamate (PubChem CID 25016275) has the molecular formula C45H54ClN5O7 and a molecular weight of 812.41 g/mol. Its IUPAC name is benzyl N-[(2R)-1-[(2S,4R)-2-[[(2S)-1-(1,3-benzoxazol-2-yl)-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]-1-oxo-4-piperidin-4-ylbutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R)-1-[(2S,4R)-2-[[(2S)-1-(1,3-benzoxazol-2-yl)-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]-1-oxo-4-piperidin-4-ylbutan-2-yl]carbamate
PubChem CID25016275
Molecular FormulaC45H54ClN5O7
Molecular Weight812.41 g/mol
Exact Mass811.37
IUPAC Namebenzyl N-[(2R)-1-[(2S,4R)-2-[[(2S)-1-(1,3-benzoxazol-2-yl)-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]-1-oxo-4-piperidin-4-ylbutan-2-yl]carbamate
SMILESO=C(N[C@H](CCC1CCNCC1)C(=O)N1C[C@H](OCc2ccc(Cl)cc2)C[C@H]1C(=O)N[C@@H](CC1CCCCC1)C(=O)c1nc2ccccc2o1)OCc1ccccc1
InChIInChI=1S/C45H54ClN5O7/c46-34-18-15-33(16-19-34)28-56-35-26-39(42(53)48-38(25-31-9-3-1-4-10-31)41(52)43-49-36-13-7-8-14-40(36)58-43)51(27-35)44(54)37(20-17-30-21-23-47-24-22-30)50-45(55)57-29-32-11-5-2-6-12-32/h2,5-8,11-16,18-19,30-31,35,37-39,47H,1,3-4,9-10,17,20-29H2,(H,48,53)(H,50,55)/t35-,37-,38+,39+/m1/s1
InChIKeyUCBHSYHQBZGVCH-RCLBEZBBSA-N
XLogP7.38
TPSA152.10 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.41
LogP ≤ 57.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze benzyl N-[(2R)-1-[(2S,4R)-2-[[(2S)-1-(1,3-benzoxazol-2-yl)-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]-1-oxo-4-piperidin-4-ylbutan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R)-1-[(2S,4R)-2-[[(2S)-1-(1,3-benzoxazol-2-yl)-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]-1-oxo-4-piperidin-4-ylbutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2R)-1-[(2S,4R)-2-[[(2S)-1-(1,3-benzoxazol-2-yl)-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]-1-oxo-4-piperidin-4-ylbutan-2-yl]carbamate (CID 25016275) is benzyl N-[(2R)-1-[(2S,4R)-2-[[(2S)-1-(1,3-benzoxazol-2-yl)-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]-1-oxo-4-piperidin-4-ylbutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2R)-1-[(2S,4R)-2-[[(2S)-1-(1,3-benzoxazol-2-yl)-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]-1-oxo-4-piperidin-4-ylbutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2R)-1-[(2S,4R)-2-[[(2S)-1-(1,3-benzoxazol-2-yl)-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]-1-oxo-4-piperidin-4-ylbutan-2-yl]carbamate is O=C(N[C@H](CCC1CCNCC1)C(=O)N1C[C@H](OCc2ccc(Cl)cc2)C[C@H]1C(=O)N[C@@H](CC1CCCCC1)C(=O)c1nc2ccccc2o1)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2R)-1-[(2S,4R)-2-[[(2S)-1-(1,3-benzoxazol-2-yl)-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]-1-oxo-4-piperidin-4-ylbutan-2-yl]carbamate?
The InChIKey is UCBHSYHQBZGVCH-RCLBEZBBSA-N. The full InChI is InChI=1S/C45H54ClN5O7/c46-34-18-15-33(16-19-34)28-56-35-26-39(42(53)48-38(25-31-9-3-1-4-10-31)41(52)43-49-36-13-7-8-14-40(36)58-43)51(27-35)44(54)37(20-17-30-21-23-47-24-22-30)50-45(55)57-29-32-11-5-2-6-12-32/h2,5-8,11-16,18-19,30-31,35,37-39,47H,1,3-4,9-10,17,20-29H2,(H,48,53)(H,50,55)/t35-,37-,38+,39+/m1/s1.
What are the key properties of benzyl N-[(2R)-1-[(2S,4R)-2-[[(2S)-1-(1,3-benzoxazol-2-yl)-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]-1-oxo-4-piperidin-4-ylbutan-2-yl]carbamate?
benzyl N-[(2R)-1-[(2S,4R)-2-[[(2S)-1-(1,3-benzoxazol-2-yl)-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]-1-oxo-4-piperidin-4-ylbutan-2-yl]carbamate has a molecular weight of 812.41 g/mol, XLogP of 7.38, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R)-1-[(2S,4R)-2-[[(2S)-1-(1,3-benzoxazol-2-yl)-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]-1-oxo-4-piperidin-4-ylbutan-2-yl]carbamate is sourced from PubChem (CID 25016275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).