ethane;3-methyl-5-[(2S)-2-[[4-[(2-methylphenyl)carbamoylamino]phenyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid

C27H36N4O5 — CID 157330318

IUPACethane;3-methyl-5-[(2S)-2-[[4-[(2-methylphenyl)carbamoylamino]phenyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
SMILESCC.Cc1ccccc1NC(=O)Nc1ccc(NC(=O)[C@@H]2CCCN2C(=O)CC(C)CC(=O)O)cc1
InChIInChI=1S/C25H30N4O5.C2H6/c1-16(15-23(31)32)14-22(30)29-13-5-8-21(29)24(33)26-18-9-11-19(12-10-18)27-25(34)28-20-7-4-3-6-17(20)2;1-2/h3-4,6-7,9-12,16,21H,5,8,13-15H2,1-2H3,(H,26,33)(H,31,32)(H2,27,28,34);1-2H3/t16?,21-;/m0./s1
InChIKeyBFFCHPWIGUOKQU-SKESHXMVSA-N
MW496.61 g/mol
LogP5.10
Rot. Bonds8

About ethane;3-methyl-5-[(2S)-2-[[4-[(2-methylphenyl)carbamoylamino]phenyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid

ethane;3-methyl-5-[(2S)-2-[[4-[(2-methylphenyl)carbamoylamino]phenyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid (PubChem CID 157330318) has the molecular formula C27H36N4O5 and a molecular weight of 496.61 g/mol. Its IUPAC name is ethane;3-methyl-5-[(2S)-2-[[4-[(2-methylphenyl)carbamoylamino]phenyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Nameethane;3-methyl-5-[(2S)-2-[[4-[(2-methylphenyl)carbamoylamino]phenyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
PubChem CID157330318
Molecular FormulaC27H36N4O5
Molecular Weight496.61 g/mol
Exact Mass496.27
IUPAC Nameethane;3-methyl-5-[(2S)-2-[[4-[(2-methylphenyl)carbamoylamino]phenyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
SMILESCC.Cc1ccccc1NC(=O)Nc1ccc(NC(=O)[C@@H]2CCCN2C(=O)CC(C)CC(=O)O)cc1
InChIInChI=1S/C25H30N4O5.C2H6/c1-16(15-23(31)32)14-22(30)29-13-5-8-21(29)24(33)26-18-9-11-19(12-10-18)27-25(34)28-20-7-4-3-6-17(20)2;1-2/h3-4,6-7,9-12,16,21H,5,8,13-15H2,1-2H3,(H,26,33)(H,31,32)(H2,27,28,34);1-2H3/t16?,21-;/m0./s1
InChIKeyBFFCHPWIGUOKQU-SKESHXMVSA-N
XLogP5.10
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.61
LogP ≤ 55.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-6-[2-[2-methyl-2-[4-[(2-methylphenyl)carbamoylamino]anilino]propanoyl]pyrrolidin-1-yl]-6-oxohexanoic acid
CID 20871473
methyl 3-[[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]amino]butanoate
CID 18339710
2-[[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 20794072
1-butanoyl-N-phenylpyrrolidine-2-carboxamide
CID 47156007
3,3-dimethyl-6-[2-[2-methyl-2-[4-[(2-methylphenyl)carbamoylamino]anilino]propanoyl]pyrrolidin-1-yl]-6-oxohexanoic acid
CID 20871435
(2S)-1-[3-amino-3-(2-methylphenyl)propanoyl]-N-propan-2-ylpyrrolidine-2-carboxamide;ethane
CID 176681444
(3S)-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[4-[(2-methylphenyl)carbamoylamino]benzoyl]amino]hexanoyl]amino]-4-oxobutanoic acid
CID 23647495
(3S)-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-3-cyclopropyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propanoyl]amino]-4-oxobutanoic acid
CID 23647484
1-(2-methylbenzoyl)-N-(2-methylphenyl)pyrrolidine-2-carboxamide
CID 46744827
1-(3,3-dimethylbutanoyl)-N-phenylpyrrolidine-2-carboxamide
CID 134005373
2-[2-[(1-acetylpyrrolidine-2-carbonyl)amino]phenyl]acetic acid
CID 119353114
ethane;(3R)-3-[[2-[(3S)-1-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopyrrolidin-3-yl]acetyl]amino]butanoic acid
CID 159718193

Frequently Asked Questions

What is the IUPAC name of ethane;3-methyl-5-[(2S)-2-[[4-[(2-methylphenyl)carbamoylamino]phenyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid?
The IUPAC name of ethane;3-methyl-5-[(2S)-2-[[4-[(2-methylphenyl)carbamoylamino]phenyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid (CID 157330318) is ethane;3-methyl-5-[(2S)-2-[[4-[(2-methylphenyl)carbamoylamino]phenyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid.
What is the SMILES notation for ethane;3-methyl-5-[(2S)-2-[[4-[(2-methylphenyl)carbamoylamino]phenyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid?
The canonical SMILES for ethane;3-methyl-5-[(2S)-2-[[4-[(2-methylphenyl)carbamoylamino]phenyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid is CC.Cc1ccccc1NC(=O)Nc1ccc(NC(=O)[C@@H]2CCCN2C(=O)CC(C)CC(=O)O)cc1.
What is the InChIKey of ethane;3-methyl-5-[(2S)-2-[[4-[(2-methylphenyl)carbamoylamino]phenyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid?
The InChIKey is BFFCHPWIGUOKQU-SKESHXMVSA-N. The full InChI is InChI=1S/C25H30N4O5.C2H6/c1-16(15-23(31)32)14-22(30)29-13-5-8-21(29)24(33)26-18-9-11-19(12-10-18)27-25(34)28-20-7-4-3-6-17(20)2;1-2/h3-4,6-7,9-12,16,21H,5,8,13-15H2,1-2H3,(H,26,33)(H,31,32)(H2,27,28,34);1-2H3/t16?,21-;/m0./s1.
What are the key properties of ethane;3-methyl-5-[(2S)-2-[[4-[(2-methylphenyl)carbamoylamino]phenyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid?
ethane;3-methyl-5-[(2S)-2-[[4-[(2-methylphenyl)carbamoylamino]phenyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid has a molecular weight of 496.61 g/mol, XLogP of 5.10, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methyl-5-[(2S)-2-[[4-[(2-methylphenyl)carbamoylamino]phenyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid is sourced from PubChem (CID 157330318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).