(3S)-3-[[1-[(2S)-2-[[2-chloro-4-(2-methylpropanoylamino)benzoyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-1-ium-1-carbonyl]amino]-4-oxobutanoic acid

C26H36ClN4O7+ — CID 87185308

IUPAC(3S)-3-[[1-[(2S)-2-[[2-chloro-4-(2-methylpropanoylamino)benzoyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-1-ium-1-carbonyl]amino]-4-oxobutanoic acid
SMILESCC(C)C(=O)Nc1ccc(C(=O)N[C@H](C(=O)[N+]2(C(=O)N[C@H](C=O)CC(=O)O)CCCC2)C(C)(C)C)c(Cl)c1
InChIInChI=1S/C26H35ClN4O7/c1-15(2)22(35)28-16-8-9-18(19(27)12-16)23(36)30-21(26(3,4)5)24(37)31(10-6-7-11-31)25(38)29-17(14-32)13-20(33)34/h8-9,12,14-15,17,21H,6-7,10-11,13H2,1-5H3,(H3-,28,29,30,33,34,35,36,38)/p+1/t17-,21+/m0/s1
InChIKeyHUHQZZAOYRCPTJ-LAUBAEHRSA-O
MW552.05 g/mol
LogP2.97
Rot. Bonds9

About (3S)-3-[[1-[(2S)-2-[[2-chloro-4-(2-methylpropanoylamino)benzoyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-1-ium-1-carbonyl]amino]-4-oxobutanoic acid

(3S)-3-[[1-[(2S)-2-[[2-chloro-4-(2-methylpropanoylamino)benzoyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-1-ium-1-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 87185308) has the molecular formula C26H36ClN4O7+ and a molecular weight of 552.05 g/mol. Its IUPAC name is (3S)-3-[[1-[(2S)-2-[[2-chloro-4-(2-methylpropanoylamino)benzoyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-1-ium-1-carbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[1-[(2S)-2-[[2-chloro-4-(2-methylpropanoylamino)benzoyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-1-ium-1-carbonyl]amino]-4-oxobutanoic acid
PubChem CID87185308
Molecular FormulaC26H36ClN4O7+
Molecular Weight552.05 g/mol
Exact Mass551.23
IUPAC Name(3S)-3-[[1-[(2S)-2-[[2-chloro-4-(2-methylpropanoylamino)benzoyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-1-ium-1-carbonyl]amino]-4-oxobutanoic acid
SMILESCC(C)C(=O)Nc1ccc(C(=O)N[C@H](C(=O)[N+]2(C(=O)N[C@H](C=O)CC(=O)O)CCCC2)C(C)(C)C)c(Cl)c1
InChIInChI=1S/C26H35ClN4O7/c1-15(2)22(35)28-16-8-9-18(19(27)12-16)23(36)30-21(26(3,4)5)24(37)31(10-6-7-11-31)25(38)29-17(14-32)13-20(33)34/h8-9,12,14-15,17,21H,6-7,10-11,13H2,1-5H3,(H3-,28,29,30,33,34,35,36,38)/p+1/t17-,21+/m0/s1
InChIKeyHUHQZZAOYRCPTJ-LAUBAEHRSA-O
XLogP2.97
TPSA158.74 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.05
LogP ≤ 52.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[1-[(2S)-2-[[2-chloro-4-(2-methylpropanoylamino)benzoyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-1-ium-1-carbonyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[1-[(2S)-2-[[2-chloro-4-(2-methylpropanoylamino)benzoyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-1-ium-1-carbonyl]amino]-4-oxobutanoic acid (CID 87185308) is (3S)-3-[[1-[(2S)-2-[[2-chloro-4-(2-methylpropanoylamino)benzoyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-1-ium-1-carbonyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[1-[(2S)-2-[[2-chloro-4-(2-methylpropanoylamino)benzoyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-1-ium-1-carbonyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[1-[(2S)-2-[[2-chloro-4-(2-methylpropanoylamino)benzoyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-1-ium-1-carbonyl]amino]-4-oxobutanoic acid is CC(C)C(=O)Nc1ccc(C(=O)N[C@H](C(=O)[N+]2(C(=O)N[C@H](C=O)CC(=O)O)CCCC2)C(C)(C)C)c(Cl)c1.
What is the InChIKey of (3S)-3-[[1-[(2S)-2-[[2-chloro-4-(2-methylpropanoylamino)benzoyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-1-ium-1-carbonyl]amino]-4-oxobutanoic acid?
The InChIKey is HUHQZZAOYRCPTJ-LAUBAEHRSA-O. The full InChI is InChI=1S/C26H35ClN4O7/c1-15(2)22(35)28-16-8-9-18(19(27)12-16)23(36)30-21(26(3,4)5)24(37)31(10-6-7-11-31)25(38)29-17(14-32)13-20(33)34/h8-9,12,14-15,17,21H,6-7,10-11,13H2,1-5H3,(H3-,28,29,30,33,34,35,36,38)/p+1/t17-,21+/m0/s1.
What are the key properties of (3S)-3-[[1-[(2S)-2-[[2-chloro-4-(2-methylpropanoylamino)benzoyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-1-ium-1-carbonyl]amino]-4-oxobutanoic acid?
(3S)-3-[[1-[(2S)-2-[[2-chloro-4-(2-methylpropanoylamino)benzoyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-1-ium-1-carbonyl]amino]-4-oxobutanoic acid has a molecular weight of 552.05 g/mol, XLogP of 2.97, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[1-[(2S)-2-[[2-chloro-4-(2-methylpropanoylamino)benzoyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-1-ium-1-carbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 87185308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).