(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

C43H63N3O5 — CID 157302281

IUPAC(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
SMILESCC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)CC(=O)CCCN(C)C)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)C1(C)CC1
InChIInChI=1S/C43H63N3O5/c1-30(2)25-37(44-41(50)34(21-20-32-15-10-8-11-16-32)28-36(47)19-14-24-46(6)7)39(48)29-35(27-33-17-12-9-13-18-33)42(51)45-38(26-31(3)4)40(49)43(5)22-23-43/h8-13,15-18,30-31,34-35,37-38H,14,19-29H2,1-7H3,(H,44,50)(H,45,51)/t34-,35-,37+,38+/m1/s1
InChIKeyBFLLJICBBZBVOW-PASMDFPHSA-N
MW701.99 g/mol
LogP6.79
Rot. Bonds24

About (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

(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 (PubChem CID 157302281) has the molecular formula C43H63N3O5 and a molecular weight of 701.99 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID157302281
Molecular FormulaC43H63N3O5
Molecular Weight701.99 g/mol
Exact Mass701.48
IUPAC Name(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
SMILESCC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)CC(=O)CCCN(C)C)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)C1(C)CC1
InChIInChI=1S/C43H63N3O5/c1-30(2)25-37(44-41(50)34(21-20-32-15-10-8-11-16-32)28-36(47)19-14-24-46(6)7)39(48)29-35(27-33-17-12-9-13-18-33)42(51)45-38(26-31(3)4)40(49)43(5)22-23-43/h8-13,15-18,30-31,34-35,37-38H,14,19-29H2,1-7H3,(H,44,50)(H,45,51)/t34-,35-,37+,38+/m1/s1
InChIKeyBFLLJICBBZBVOW-PASMDFPHSA-N
XLogP6.79
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.99
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(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
(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
(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)-2-benzyl-5-[[(2R)-8-(dimethylamino)-4-oxo-2-(2-phenylethyl)octanoyl]amino]-7-methyl-N-[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-4-oxooctanamide;(2R)-2-benzyl-5-[[(2R)-5-(dimethylamino)-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-7-methyl-N-[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-4-oxooctanamide;(2R)-N-[(7R)-7-benzyl-2-methyl-8-[[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]-13-(dimethylamino)-4-oxo-2-(2-phenylethyl)tridecanamide;(2R)-N-[(7R)-7-benzyl-2-methyl-8-[[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]-11-(4-methylpiperazin-1-yl)-4-oxo-2-(2-phenylethyl)undecanamide;(2R)-2-benzyl-7-methyl-N-[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-4-oxo-5-[[(2R)-4-oxo-2-(2-phenylethyl)-5-piperidin-1-ylpentanoyl]amino]octanamide
CID 158161178
(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
(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
(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)-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,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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)CC(=O)CCCN(C)C)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)C1(C)CC1.
What is the InChIKey of (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?
The InChIKey is BFLLJICBBZBVOW-PASMDFPHSA-N. The full InChI is InChI=1S/C43H63N3O5/c1-30(2)25-37(44-41(50)34(21-20-32-15-10-8-11-16-32)28-36(47)19-14-24-46(6)7)39(48)29-35(27-33-17-12-9-13-18-33)42(51)45-38(26-31(3)4)40(49)43(5)22-23-43/h8-13,15-18,30-31,34-35,37-38H,14,19-29H2,1-7H3,(H,44,50)(H,45,51)/t34-,35-,37+,38+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 701.99 g/mol, XLogP of 6.79, 24 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 157302281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).