(3S)-3-[[(2S)-1-[(2S)-2-[(4-acetamido-2-fluorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid

C24H31FN4O7 — CID 11409556

IUPAC(3S)-3-[[(2S)-1-[(2S)-2-[(4-acetamido-2-fluorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
SMILESCC(=O)Nc1ccc(C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C=O)CC(=O)O)C(C)(C)C)c(F)c1
InChIInChI=1S/C24H31FN4O7/c1-13(31)26-14-7-8-16(17(25)10-14)21(34)28-20(24(2,3)4)23(36)29-9-5-6-18(29)22(35)27-15(12-30)11-19(32)33/h7-8,10,12,15,18,20H,5-6,9,11H2,1-4H3,(H,26,31)(H,27,35)(H,28,34)(H,32,33)/t15-,18-,20+/m0/s1
InChIKeyYCUQPOPRNLSWDO-ZAAXVRCTSA-N
MW506.53 g/mol
LogP1.08
Rot. Bonds9

About (3S)-3-[[(2S)-1-[(2S)-2-[(4-acetamido-2-fluorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid

(3S)-3-[[(2S)-1-[(2S)-2-[(4-acetamido-2-fluorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 11409556) has the molecular formula C24H31FN4O7 and a molecular weight of 506.53 g/mol. Its IUPAC name is (3S)-3-[[(2S)-1-[(2S)-2-[(4-acetamido-2-fluorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-1-[(2S)-2-[(4-acetamido-2-fluorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
PubChem CID11409556
Molecular FormulaC24H31FN4O7
Molecular Weight506.53 g/mol
Exact Mass506.22
IUPAC Name(3S)-3-[[(2S)-1-[(2S)-2-[(4-acetamido-2-fluorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
SMILESCC(=O)Nc1ccc(C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C=O)CC(=O)O)C(C)(C)C)c(F)c1
InChIInChI=1S/C24H31FN4O7/c1-13(31)26-14-7-8-16(17(25)10-14)21(34)28-20(24(2,3)4)23(36)29-9-5-6-18(29)22(35)27-15(12-30)11-19(32)33/h7-8,10,12,15,18,20H,5-6,9,11H2,1-4H3,(H,26,31)(H,27,35)(H,28,34)(H,32,33)/t15-,18-,20+/m0/s1
InChIKeyYCUQPOPRNLSWDO-ZAAXVRCTSA-N
XLogP1.08
TPSA161.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.53
LogP ≤ 51.08
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-acetamido-2-fluorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-1-[(2S)-2-[(4-acetamido-2-fluorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[(2S)-1-[(2S)-2-[(4-acetamido-2-fluorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid (CID 11409556) is (3S)-3-[[(2S)-1-[(2S)-2-[(4-acetamido-2-fluorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-1-[(2S)-2-[(4-acetamido-2-fluorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-1-[(2S)-2-[(4-acetamido-2-fluorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid is CC(=O)Nc1ccc(C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C=O)CC(=O)O)C(C)(C)C)c(F)c1.
What is the InChIKey of (3S)-3-[[(2S)-1-[(2S)-2-[(4-acetamido-2-fluorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The InChIKey is YCUQPOPRNLSWDO-ZAAXVRCTSA-N. The full InChI is InChI=1S/C24H31FN4O7/c1-13(31)26-14-7-8-16(17(25)10-14)21(34)28-20(24(2,3)4)23(36)29-9-5-6-18(29)22(35)27-15(12-30)11-19(32)33/h7-8,10,12,15,18,20H,5-6,9,11H2,1-4H3,(H,26,31)(H,27,35)(H,28,34)(H,32,33)/t15-,18-,20+/m0/s1.
What are the key properties of (3S)-3-[[(2S)-1-[(2S)-2-[(4-acetamido-2-fluorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
(3S)-3-[[(2S)-1-[(2S)-2-[(4-acetamido-2-fluorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid has a molecular weight of 506.53 g/mol, XLogP of 1.08, 9 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-acetamido-2-fluorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 11409556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).