(2S)-4-methyl-2-[[(2S,3S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]pentanoyl]amino]pentanoic acid

C21H30N4O5 — CID 7097374

IUPAC(2S)-4-methyl-2-[[(2S,3S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]pentanoyl]amino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C21H30N4O5/c1-5-13(4)18(19(27)23-15(20(28)29)10-12(2)3)24-21(30)25-11-17(26)22-14-8-6-7-9-16(14)25/h6-9,12-13,15,18H,5,10-11H2,1-4H3,(H,22,26)(H,23,27)(H,24,30)(H,28,29)/t13-,15-,18-/m0/s1
InChIKeyKAHOOFXNRWPHND-YEWWUXTCSA-N
MW418.49 g/mol
LogP2.18
Rot. Bonds8

About (2S)-4-methyl-2-[[(2S,3S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]pentanoyl]amino]pentanoic acid

(2S)-4-methyl-2-[[(2S,3S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]pentanoyl]amino]pentanoic acid (PubChem CID 7097374) has the molecular formula C21H30N4O5 and a molecular weight of 418.49 g/mol. Its IUPAC name is (2S)-4-methyl-2-[[(2S,3S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]pentanoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[[(2S,3S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]pentanoyl]amino]pentanoic acid
PubChem CID7097374
Molecular FormulaC21H30N4O5
Molecular Weight418.49 g/mol
Exact Mass418.22
IUPAC Name(2S)-4-methyl-2-[[(2S,3S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]pentanoyl]amino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C21H30N4O5/c1-5-13(4)18(19(27)23-15(20(28)29)10-12(2)3)24-21(30)25-11-17(26)22-14-8-6-7-9-16(14)25/h6-9,12-13,15,18H,5,10-11H2,1-4H3,(H,22,26)(H,23,27)(H,24,30)(H,28,29)/t13-,15-,18-/m0/s1
InChIKeyKAHOOFXNRWPHND-YEWWUXTCSA-N
XLogP2.18
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 52.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Launch Full Analysis

Related Compounds

2-[[3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]pentanoyl]amino]butanedioic acid
CID 73256553
(2S,3S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]pentanoic acid
CID 7647438
3-methyl-2-[[3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]pentanoyl]amino]butanoic acid
CID 73256497
(2R)-2-[[(2S,3S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]pentanoyl]amino]propanoate
CID 7097411
(2S,3S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]pentanoate
CID 7647437
2-[[(2S,3S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]pentanoyl]amino]acetate
CID 7097593
3-methyl-2-[[(2S)-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]-3-phenylpropanoyl]amino]butanoic acid
CID 166796022
(2R)-2-[[(2S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]butanoyl]amino]propanoate
CID 7097345
(2S)-2-[[(2S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]butanoyl]amino]propanoate
CID 7097375
(2R)-2-[[2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]acetyl]amino]-2-phenylacetic acid
CID 7709245
N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-1-oxopropan-2-yl]-3-oxo-2,4-dihydroquinoxaline-1-carboxamide
CID 73401825
4-[(2R)-2-phenoxybutanoyl]-1,3-dihydroquinoxalin-2-one
CID 40747048

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[[(2S,3S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]pentanoyl]amino]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[[(2S,3S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]pentanoyl]amino]pentanoic acid (CID 7097374) is (2S)-4-methyl-2-[[(2S,3S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]pentanoyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[[(2S,3S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]pentanoyl]amino]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[[(2S,3S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]pentanoyl]amino]pentanoic acid is CC[C@H](C)[C@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)N[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-[[(2S,3S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]pentanoyl]amino]pentanoic acid?
The InChIKey is KAHOOFXNRWPHND-YEWWUXTCSA-N. The full InChI is InChI=1S/C21H30N4O5/c1-5-13(4)18(19(27)23-15(20(28)29)10-12(2)3)24-21(30)25-11-17(26)22-14-8-6-7-9-16(14)25/h6-9,12-13,15,18H,5,10-11H2,1-4H3,(H,22,26)(H,23,27)(H,24,30)(H,28,29)/t13-,15-,18-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[[(2S,3S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]pentanoyl]amino]pentanoic acid?
(2S)-4-methyl-2-[[(2S,3S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]pentanoyl]amino]pentanoic acid has a molecular weight of 418.49 g/mol, XLogP of 2.18, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[[(2S,3S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]pentanoyl]amino]pentanoic acid is sourced from PubChem (CID 7097374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).