3-[4-[(4R)-4-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-5-[[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]amino]-5-oxopentyl]-2-methylphenyl]benzamide

C38H47N3O6 — CID 22950012

IUPAC3-[4-[(4R)-4-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-5-[[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]amino]-5-oxopentyl]-2-methylphenyl]benzamide
SMILESCc1cc(CCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C)c2ccccc2)C(C)(C)C)[C@@H]2OC(C)(C)OC2=O)ccc1-c1cccc(C(N)=O)c1
InChIInChI=1S/C38H47N3O6/c1-23-21-25(19-20-29(23)27-16-12-17-28(22-27)33(39)42)13-11-18-30(31-36(45)47-38(6,7)46-31)34(43)41-32(37(3,4)5)35(44)40-24(2)26-14-9-8-10-15-26/h8-10,12,14-17,19-22,24,30-32H,11,13,18H2,1-7H3,(H2,39,42)(H,40,44)(H,41,43)/t24-,30-,31+,32-/m1/s1
InChIKeySASINYFHCMLHGE-QKQNNOQQSA-N
MW641.81 g/mol
LogP5.79
Rot. Bonds12

About 3-[4-[(4R)-4-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-5-[[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]amino]-5-oxopentyl]-2-methylphenyl]benzamide

3-[4-[(4R)-4-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-5-[[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]amino]-5-oxopentyl]-2-methylphenyl]benzamide (PubChem CID 22950012) has the molecular formula C38H47N3O6 and a molecular weight of 641.81 g/mol. Its IUPAC name is 3-[4-[(4R)-4-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-5-[[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]amino]-5-oxopentyl]-2-methylphenyl]benzamide.

Molecular Properties

Compound Name3-[4-[(4R)-4-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-5-[[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]amino]-5-oxopentyl]-2-methylphenyl]benzamide
PubChem CID22950012
Molecular FormulaC38H47N3O6
Molecular Weight641.81 g/mol
Exact Mass641.35
IUPAC Name3-[4-[(4R)-4-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-5-[[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]amino]-5-oxopentyl]-2-methylphenyl]benzamide
SMILESCc1cc(CCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C)c2ccccc2)C(C)(C)C)[C@@H]2OC(C)(C)OC2=O)ccc1-c1cccc(C(N)=O)c1
InChIInChI=1S/C38H47N3O6/c1-23-21-25(19-20-29(23)27-16-12-17-28(22-27)33(39)42)13-11-18-30(31-36(45)47-38(6,7)46-31)34(43)41-32(37(3,4)5)35(44)40-24(2)26-14-9-8-10-15-26/h8-10,12,14-17,19-22,24,30-32H,11,13,18H2,1-7H3,(H2,39,42)(H,40,44)(H,41,43)/t24-,30-,31+,32-/m1/s1
InChIKeySASINYFHCMLHGE-QKQNNOQQSA-N
XLogP5.79
TPSA136.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.81
LogP ≤ 55.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[4-[(4R)-4-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-5-[[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]amino]-5-oxopentyl]-2-methylphenyl]benzamide with MolForge

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Related Compounds

2-[[2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-5-[4-(3-methoxyphenyl)-3-methylphenyl]pentanoyl]amino]-3,3-dimethyl-N-(1-phenylethyl)butanamide
CID 22950051
2-[[2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-5-(3-methyl-4-phenylphenyl)pentanoyl]amino]-3,3-dimethyl-N-(1-pyridin-4-ylethyl)butanamide
CID 22950045
(2S)-2-[[(2R)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-5-(3-methyl-4-phenylphenyl)pentanoyl]amino]-N-[(1S)-2-hydroxy-1-phenylethyl]-3,3-dimethylbutanamide
CID 59875762
(3R)-3-[3-[4-(3-cyanophenyl)-3-methylphenyl]propyl]-N'-[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]-2,2-dihydroxybutanediamide
CID 142647015
(2S)-2-[[(2R)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]pent-4-enoyl]amino]-3,3-dimethyl-N-[(1R)-1-phenylethyl]butanamide
CID 57042918
(2S,3R)-3-[[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]carbamoyl]-2-ethoxy-6-(3-methyl-4-phenylphenyl)hexanoic acid;methyl (2S,3R)-3-[[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]carbamoyl]-2-ethoxy-6-(3-methyl-4-phenylphenyl)hexanoate
CID 160547151
tert-butyl 3-[[3,3-dimethyl-1-oxo-1-(1-pyridin-3-ylethylamino)butan-2-yl]carbamoyl]-6-(3-methyl-4-phenylphenyl)hexanoate
CID 22950109
3-[[3,3-dimethyl-1-oxo-1-(1-phenylethylamino)butan-2-yl]carbamoyl]-6-[2-(3-methylphenyl)phenyl]hexanoic acid
CID 18319193
N'-hydroxy-N-[1-[[methoxy(phenyl)methyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-2-[3-(3-methyl-4-phenylphenyl)propyl]butanediamide
CID 75002250
tert-butyl (3R)-3-[[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]carbamoyl]-6-(3-fluoro-4-phenylphenyl)hexanoate
CID 59875787
(2R)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-N-[(2S)-1-(2-methoxyethylamino)-3,3-dimethyl-1-oxobutan-2-yl]undecanamide
CID 139760841
(2R)-2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-N-[(1S)-2,2-dimethyl-1-(5-phenyl-1,2,4-oxadiazol-3-yl)propyl]-4-methylpentanamide
CID 67094553

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4R)-4-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-5-[[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]amino]-5-oxopentyl]-2-methylphenyl]benzamide?
The IUPAC name of 3-[4-[(4R)-4-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-5-[[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]amino]-5-oxopentyl]-2-methylphenyl]benzamide (CID 22950012) is 3-[4-[(4R)-4-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-5-[[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]amino]-5-oxopentyl]-2-methylphenyl]benzamide.
What is the SMILES notation for 3-[4-[(4R)-4-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-5-[[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]amino]-5-oxopentyl]-2-methylphenyl]benzamide?
The canonical SMILES for 3-[4-[(4R)-4-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-5-[[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]amino]-5-oxopentyl]-2-methylphenyl]benzamide is Cc1cc(CCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C)c2ccccc2)C(C)(C)C)[C@@H]2OC(C)(C)OC2=O)ccc1-c1cccc(C(N)=O)c1.
What is the InChIKey of 3-[4-[(4R)-4-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-5-[[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]amino]-5-oxopentyl]-2-methylphenyl]benzamide?
The InChIKey is SASINYFHCMLHGE-QKQNNOQQSA-N. The full InChI is InChI=1S/C38H47N3O6/c1-23-21-25(19-20-29(23)27-16-12-17-28(22-27)33(39)42)13-11-18-30(31-36(45)47-38(6,7)46-31)34(43)41-32(37(3,4)5)35(44)40-24(2)26-14-9-8-10-15-26/h8-10,12,14-17,19-22,24,30-32H,11,13,18H2,1-7H3,(H2,39,42)(H,40,44)(H,41,43)/t24-,30-,31+,32-/m1/s1.
What are the key properties of 3-[4-[(4R)-4-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-5-[[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]amino]-5-oxopentyl]-2-methylphenyl]benzamide?
3-[4-[(4R)-4-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-5-[[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]amino]-5-oxopentyl]-2-methylphenyl]benzamide has a molecular weight of 641.81 g/mol, XLogP of 5.79, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4R)-4-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-5-[[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]amino]-5-oxopentyl]-2-methylphenyl]benzamide is sourced from PubChem (CID 22950012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).