(3S)-3-[[(3S)-2-formyl-1-[(4R)-4-[(2-methylbenzoyl)amino]pentanoyl]diazinane-3-carbonyl]amino]-4-oxobutanoic acid

C23H30N4O7 — CID 89029836

IUPAC(3S)-3-[[(3S)-2-formyl-1-[(4R)-4-[(2-methylbenzoyl)amino]pentanoyl]diazinane-3-carbonyl]amino]-4-oxobutanoic acid
SMILESCc1ccccc1C(=O)N[C@H](C)CCC(=O)N1CCC[C@@H](C(=O)N[C@H](C=O)CC(=O)O)N1C=O
InChIInChI=1S/C23H30N4O7/c1-15-6-3-4-7-18(15)22(33)24-16(2)9-10-20(30)26-11-5-8-19(27(26)14-29)23(34)25-17(13-28)12-21(31)32/h3-4,6-7,13-14,16-17,19H,5,8-12H2,1-2H3,(H,24,33)(H,25,34)(H,31,32)/t16-,17+,19+/m1/s1
InChIKeyOBMDNNXWXGKLPX-AOIWGVFYSA-N
MW474.51 g/mol
LogP0.42
Rot. Bonds11

About (3S)-3-[[(3S)-2-formyl-1-[(4R)-4-[(2-methylbenzoyl)amino]pentanoyl]diazinane-3-carbonyl]amino]-4-oxobutanoic acid

(3S)-3-[[(3S)-2-formyl-1-[(4R)-4-[(2-methylbenzoyl)amino]pentanoyl]diazinane-3-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 89029836) has the molecular formula C23H30N4O7 and a molecular weight of 474.51 g/mol. Its IUPAC name is (3S)-3-[[(3S)-2-formyl-1-[(4R)-4-[(2-methylbenzoyl)amino]pentanoyl]diazinane-3-carbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(3S)-2-formyl-1-[(4R)-4-[(2-methylbenzoyl)amino]pentanoyl]diazinane-3-carbonyl]amino]-4-oxobutanoic acid
PubChem CID89029836
Molecular FormulaC23H30N4O7
Molecular Weight474.51 g/mol
Exact Mass474.21
IUPAC Name(3S)-3-[[(3S)-2-formyl-1-[(4R)-4-[(2-methylbenzoyl)amino]pentanoyl]diazinane-3-carbonyl]amino]-4-oxobutanoic acid
SMILESCc1ccccc1C(=O)N[C@H](C)CCC(=O)N1CCC[C@@H](C(=O)N[C@H](C=O)CC(=O)O)N1C=O
InChIInChI=1S/C23H30N4O7/c1-15-6-3-4-7-18(15)22(33)24-16(2)9-10-20(30)26-11-5-8-19(27(26)14-29)23(34)25-17(13-28)12-21(31)32/h3-4,6-7,13-14,16-17,19H,5,8-12H2,1-2H3,(H,24,33)(H,25,34)(H,31,32)/t16-,17+,19+/m1/s1
InChIKeyOBMDNNXWXGKLPX-AOIWGVFYSA-N
XLogP0.42
TPSA153.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.51
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-[[1-[(2S)-2-(naphthalene-1-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 89001866
(3S)-3-[[(2S)-1-[(2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 59730935
(3S)-3-[[1-[(2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]pyrrolidin-1-ium-1-carbonyl]amino]-4-oxobutanoic acid
CID 87184961
(3S)-4-oxo-3-[[(2S)-1-[2-(phenoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid
CID 89206466
(3S)-3-[[(4S)-7-benzamido-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid
CID 59120988
(3S)-3-[[(2S)-1-[(2S)-2-[[2-(4-fluorobenzoyl)benzoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 59043716
(3S)-3-[[(2S)-1-[2-[(2-chloro-3-hydroxybenzoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 88985090
(3S)-3-[[(10S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid
CID 59947859
(3S)-3-[[(2S)-1-[(2S)-2-[[2-chloro-3-(trifluoromethyl)benzoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 59730879
(3S)-3-[[(10S)-2-[(3-chloro-2-methylbenzoyl)amino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid
CID 59947803
(3S)-3-[[1-[2-[[3-(dimethylamino)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 89206345
(3S)-3-[[(4S,7R)-7-benzamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid
CID 59947850

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(3S)-2-formyl-1-[(4R)-4-[(2-methylbenzoyl)amino]pentanoyl]diazinane-3-carbonyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[(3S)-2-formyl-1-[(4R)-4-[(2-methylbenzoyl)amino]pentanoyl]diazinane-3-carbonyl]amino]-4-oxobutanoic acid (CID 89029836) is (3S)-3-[[(3S)-2-formyl-1-[(4R)-4-[(2-methylbenzoyl)amino]pentanoyl]diazinane-3-carbonyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[(3S)-2-formyl-1-[(4R)-4-[(2-methylbenzoyl)amino]pentanoyl]diazinane-3-carbonyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[(3S)-2-formyl-1-[(4R)-4-[(2-methylbenzoyl)amino]pentanoyl]diazinane-3-carbonyl]amino]-4-oxobutanoic acid is Cc1ccccc1C(=O)N[C@H](C)CCC(=O)N1CCC[C@@H](C(=O)N[C@H](C=O)CC(=O)O)N1C=O.
What is the InChIKey of (3S)-3-[[(3S)-2-formyl-1-[(4R)-4-[(2-methylbenzoyl)amino]pentanoyl]diazinane-3-carbonyl]amino]-4-oxobutanoic acid?
The InChIKey is OBMDNNXWXGKLPX-AOIWGVFYSA-N. The full InChI is InChI=1S/C23H30N4O7/c1-15-6-3-4-7-18(15)22(33)24-16(2)9-10-20(30)26-11-5-8-19(27(26)14-29)23(34)25-17(13-28)12-21(31)32/h3-4,6-7,13-14,16-17,19H,5,8-12H2,1-2H3,(H,24,33)(H,25,34)(H,31,32)/t16-,17+,19+/m1/s1.
What are the key properties of (3S)-3-[[(3S)-2-formyl-1-[(4R)-4-[(2-methylbenzoyl)amino]pentanoyl]diazinane-3-carbonyl]amino]-4-oxobutanoic acid?
(3S)-3-[[(3S)-2-formyl-1-[(4R)-4-[(2-methylbenzoyl)amino]pentanoyl]diazinane-3-carbonyl]amino]-4-oxobutanoic acid has a molecular weight of 474.51 g/mol, XLogP of 0.42, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(3S)-2-formyl-1-[(4R)-4-[(2-methylbenzoyl)amino]pentanoyl]diazinane-3-carbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 89029836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).