(2R)-2-benzyl-5-[[(2R)-5-(4-chlorophenyl)-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-7-methyl-N-[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-4-oxooctanamide

C45H57ClN2O5 — CID 160743167

IUPAC(2R)-2-benzyl-5-[[(2R)-5-(4-chlorophenyl)-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-7-methyl-N-[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-4-oxooctanamide
SMILESCC(C)CC(NC(=O)[C@H](CCc1ccccc1)CC(=O)Cc1ccc(Cl)cc1)C(=O)C[C@@H](Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)C1(C)CC1
InChIInChI=1S/C45H57ClN2O5/c1-30(2)24-39(47-43(52)35(19-16-32-12-8-6-9-13-32)28-38(49)27-34-17-20-37(46)21-18-34)41(50)29-36(26-33-14-10-7-11-15-33)44(53)48-40(25-31(3)4)42(51)45(5)22-23-45/h6-15,17-18,20-21,30-31,35-36,39-40H,16,19,22-29H2,1-5H3,(H,47,52)(H,48,53)/t35-,36-,39?,40?/m1/s1
InChIKeyHURXQDSGMSKPOL-QUPXGHQHSA-N
MW741.41 g/mol
LogP8.34
Rot. Bonds22

About (2R)-2-benzyl-5-[[(2R)-5-(4-chlorophenyl)-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-7-methyl-N-[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-4-oxooctanamide

(2R)-2-benzyl-5-[[(2R)-5-(4-chlorophenyl)-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-7-methyl-N-[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-4-oxooctanamide (PubChem CID 160743167) has the molecular formula C45H57ClN2O5 and a molecular weight of 741.41 g/mol. Its IUPAC name is (2R)-2-benzyl-5-[[(2R)-5-(4-chlorophenyl)-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-7-methyl-N-[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-4-oxooctanamide.

Molecular Properties

Compound Name(2R)-2-benzyl-5-[[(2R)-5-(4-chlorophenyl)-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-7-methyl-N-[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-4-oxooctanamide
PubChem CID160743167
Molecular FormulaC45H57ClN2O5
Molecular Weight741.41 g/mol
Exact Mass740.40
IUPAC Name(2R)-2-benzyl-5-[[(2R)-5-(4-chlorophenyl)-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-7-methyl-N-[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-4-oxooctanamide
SMILESCC(C)CC(NC(=O)[C@H](CCc1ccccc1)CC(=O)Cc1ccc(Cl)cc1)C(=O)C[C@@H](Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)C1(C)CC1
InChIInChI=1S/C45H57ClN2O5/c1-30(2)24-39(47-43(52)35(19-16-32-12-8-6-9-13-32)28-38(49)27-34-17-20-37(46)21-18-34)41(50)29-36(26-33-14-10-7-11-15-33)44(53)48-40(25-31(3)4)42(51)45(5)22-23-45/h6-15,17-18,20-21,30-31,35-36,39-40H,16,19,22-29H2,1-5H3,(H,47,52)(H,48,53)/t35-,36-,39?,40?/m1/s1
InChIKeyHURXQDSGMSKPOL-QUPXGHQHSA-N
XLogP8.34
TPSA109.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.41
LogP ≤ 58.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-2-benzyl-5-[[(2R)-5-(4-chlorophenyl)-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-7-methyl-N-[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-4-oxooctanamide with MolForge

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Related Compounds

(2R,5S)-2-benzyl-5-[[5-(4-chlorophenyl)-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-7-methyl-N-[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-4-oxooctanamide
CID 162006575
(5S)-2-benzyl-5-[[(2R)-5-hydroxy-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-7-methyl-N-[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-4-oxooctanamide
CID 158533894
(5S)-2-benzyl-7-methyl-N-[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-4-oxo-5-[[(2R)-5-phenyl-2-(2-phenylethyl)-4-sulfanylidenepentanoyl]amino]octanamide
CID 158251484
(2R,5S)-2-benzyl-5-[[(2R)-7-(dimethylamino)-4-oxo-2-(2-phenylethyl)heptanoyl]amino]-7-methyl-N-[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-4-oxooctanamide
CID 157302281
(2R)-N-[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]-11-(dimethylamino)-4-oxo-2-(2-phenylethyl)undecanamide
CID 158601160
(2R)-N-[(7R)-7-benzyl-2-methyl-8-[[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]-4-oxo-2-(2-phenylethyl)-9-piperidin-1-ylnonanamide
CID 158533904
(2R)-N-[(4S)-7-benzyl-2-methyl-8-[[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]-4-oxo-2-(2-phenylethyl)-9-piperidin-1-ylnonanamide
CID 158533898
N-[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]-4-oxo-2-(2-phenylethyl)-13-piperidin-1-yltridecanamide
CID 159941219
(2R)-2-benzyl-7-methyl-N-[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-5-[[(2R)-7-morpholin-4-yl-4-oxo-2-(2-phenylethyl)heptanoyl]amino]-4-oxooctanamide
CID 158533901
(5S)-2-benzyl-7-methyl-N-[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-5-[[(2R)-8-morpholin-4-yl-4-oxo-2-(2-phenylethyl)octanoyl]amino]-4-oxooctanamide
CID 158683204
(2R,5S)-2-benzyl-7-methyl-N-[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-5-[[(2R)-5-(2-morpholin-4-ylethoxy)-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanamide
CID 157212185
(2R,5S)-2-benzyl-5-[[(2R)-5-(dimethylamino)-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-4-oxooctanamide
CID 157392280

Frequently Asked Questions

What is the IUPAC name of (2R)-2-benzyl-5-[[(2R)-5-(4-chlorophenyl)-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-7-methyl-N-[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-4-oxooctanamide?
The IUPAC name of (2R)-2-benzyl-5-[[(2R)-5-(4-chlorophenyl)-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-7-methyl-N-[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-4-oxooctanamide (CID 160743167) is (2R)-2-benzyl-5-[[(2R)-5-(4-chlorophenyl)-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-7-methyl-N-[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-4-oxooctanamide.
What is the SMILES notation for (2R)-2-benzyl-5-[[(2R)-5-(4-chlorophenyl)-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-7-methyl-N-[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-4-oxooctanamide?
The canonical SMILES for (2R)-2-benzyl-5-[[(2R)-5-(4-chlorophenyl)-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-7-methyl-N-[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-4-oxooctanamide is CC(C)CC(NC(=O)[C@H](CCc1ccccc1)CC(=O)Cc1ccc(Cl)cc1)C(=O)C[C@@H](Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)C1(C)CC1.
What is the InChIKey of (2R)-2-benzyl-5-[[(2R)-5-(4-chlorophenyl)-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-7-methyl-N-[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-4-oxooctanamide?
The InChIKey is HURXQDSGMSKPOL-QUPXGHQHSA-N. The full InChI is InChI=1S/C45H57ClN2O5/c1-30(2)24-39(47-43(52)35(19-16-32-12-8-6-9-13-32)28-38(49)27-34-17-20-37(46)21-18-34)41(50)29-36(26-33-14-10-7-11-15-33)44(53)48-40(25-31(3)4)42(51)45(5)22-23-45/h6-15,17-18,20-21,30-31,35-36,39-40H,16,19,22-29H2,1-5H3,(H,47,52)(H,48,53)/t35-,36-,39?,40?/m1/s1.
What are the key properties of (2R)-2-benzyl-5-[[(2R)-5-(4-chlorophenyl)-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-7-methyl-N-[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-4-oxooctanamide?
(2R)-2-benzyl-5-[[(2R)-5-(4-chlorophenyl)-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-7-methyl-N-[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-4-oxooctanamide has a molecular weight of 741.41 g/mol, XLogP of 8.34, 22 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-benzyl-5-[[(2R)-5-(4-chlorophenyl)-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-7-methyl-N-[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-4-oxooctanamide is sourced from PubChem (CID 160743167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).