(3S)-3-[[(2S)-1-[(2S)-2-[[4-(3-methylbutanoylamino)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid

C24H32N4O7 — CID 59043789

IUPAC(3S)-3-[[(2S)-1-[(2S)-2-[[4-(3-methylbutanoylamino)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
SMILESCC(C)CC(=O)Nc1ccc(C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)N[C@H](C=O)CC(=O)O)cc1
InChIInChI=1S/C24H32N4O7/c1-14(2)11-20(30)26-17-8-6-16(7-9-17)22(33)25-15(3)24(35)28-10-4-5-19(28)23(34)27-18(13-29)12-21(31)32/h6-9,13-15,18-19H,4-5,10-12H2,1-3H3,(H,25,33)(H,26,30)(H,27,34)(H,31,32)/t15-,18-,19-/m0/s1
InChIKeyPTRKKEYUAOLRIC-SNRMKQJTSA-N
MW488.54 g/mol
LogP0.94
Rot. Bonds11

About (3S)-3-[[(2S)-1-[(2S)-2-[[4-(3-methylbutanoylamino)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid

(3S)-3-[[(2S)-1-[(2S)-2-[[4-(3-methylbutanoylamino)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 59043789) has the molecular formula C24H32N4O7 and a molecular weight of 488.54 g/mol. Its IUPAC name is (3S)-3-[[(2S)-1-[(2S)-2-[[4-(3-methylbutanoylamino)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-1-[(2S)-2-[[4-(3-methylbutanoylamino)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
PubChem CID59043789
Molecular FormulaC24H32N4O7
Molecular Weight488.54 g/mol
Exact Mass488.23
IUPAC Name(3S)-3-[[(2S)-1-[(2S)-2-[[4-(3-methylbutanoylamino)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
SMILESCC(C)CC(=O)Nc1ccc(C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)N[C@H](C=O)CC(=O)O)cc1
InChIInChI=1S/C24H32N4O7/c1-14(2)11-20(30)26-17-8-6-16(7-9-17)22(33)25-15(3)24(35)28-10-4-5-19(28)23(34)27-18(13-29)12-21(31)32/h6-9,13-15,18-19H,4-5,10-12H2,1-3H3,(H,25,33)(H,26,30)(H,27,34)(H,31,32)/t15-,18-,19-/m0/s1
InChIKeyPTRKKEYUAOLRIC-SNRMKQJTSA-N
XLogP0.94
TPSA161.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 50.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S)-3-[[(2S)-1-[(2S)-2-[[4-(3-methylbutanoylamino)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

3-[[1-[2-[[3-chloro-4-(3-methylbutanoylamino)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 18623658
(3S)-3-[[(2S)-1-[(2S)-2-[[3-chloro-4-(3-methylbutanoylamino)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 59696800
(3S)-3-[[(2S)-1-[(2S)-2-[(3,5-dichlorobenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 59043908
3-[[(2S)-1-[(2S)-2-[[3-chloro-4-(propanoylamino)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 89001725
3-[[1-[2-(1,3-benzodioxole-5-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 22977631
(3S)-3-[[1-[(2S)-2-[(3,5-dichloro-4-hydroxybenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 59043754
(3S)-3-[[1-[2-[[3-(dimethylamino)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 89206345
(3S)-3-[[(2S)-1-[(2S)-2-[(3,5-dichloro-4-methoxybenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 59043739
(3S)-3-[[1-[(2S)-2-(naphthalene-1-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 89001866
3-[[1-[2-[(4-amino-3-chloro-5-methylbenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 22977577
(2S)-1-[(2S)-2-[(4-acetamido-3-chlorobenzoyl)amino]propanoyl]-N-(4-hydroxy-1-oxopent-4-en-2-yl)pyrrolidine-2-carboxamide
CID 89001898
(3S)-4-oxo-3-[[(2S)-1-[2-(phenoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid
CID 89206466

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-1-[(2S)-2-[[4-(3-methylbutanoylamino)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[(2S)-1-[(2S)-2-[[4-(3-methylbutanoylamino)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid (CID 59043789) is (3S)-3-[[(2S)-1-[(2S)-2-[[4-(3-methylbutanoylamino)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-1-[(2S)-2-[[4-(3-methylbutanoylamino)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-1-[(2S)-2-[[4-(3-methylbutanoylamino)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid is CC(C)CC(=O)Nc1ccc(C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)N[C@H](C=O)CC(=O)O)cc1.
What is the InChIKey of (3S)-3-[[(2S)-1-[(2S)-2-[[4-(3-methylbutanoylamino)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The InChIKey is PTRKKEYUAOLRIC-SNRMKQJTSA-N. The full InChI is InChI=1S/C24H32N4O7/c1-14(2)11-20(30)26-17-8-6-16(7-9-17)22(33)25-15(3)24(35)28-10-4-5-19(28)23(34)27-18(13-29)12-21(31)32/h6-9,13-15,18-19H,4-5,10-12H2,1-3H3,(H,25,33)(H,26,30)(H,27,34)(H,31,32)/t15-,18-,19-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-1-[(2S)-2-[[4-(3-methylbutanoylamino)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
(3S)-3-[[(2S)-1-[(2S)-2-[[4-(3-methylbutanoylamino)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid has a molecular weight of 488.54 g/mol, XLogP of 0.94, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-1-[(2S)-2-[[4-(3-methylbutanoylamino)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 59043789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).