(2S)-1-[(2S)-2-[(4-amino-2-chlorocyclohexa-1,5-diene-1-carbonyl)amino]-3,3-dimethylbutanoyl]-N-(2-oxoethyl)pyrrolidine-2-carboxamide

C20H29ClN4O4 — CID 88870973

IUPAC(2S)-1-[(2S)-2-[(4-amino-2-chlorocyclohexa-1,5-diene-1-carbonyl)amino]-3,3-dimethylbutanoyl]-N-(2-oxoethyl)pyrrolidine-2-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)C1=C(Cl)CC(N)C=C1)C(=O)N1CCC[C@H]1C(=O)NCC=O
InChIInChI=1S/C20H29ClN4O4/c1-20(2,3)16(24-17(27)13-7-6-12(22)11-14(13)21)19(29)25-9-4-5-15(25)18(28)23-8-10-26/h6-7,10,12,15-16H,4-5,8-9,11,22H2,1-3H3,(H,23,28)(H,24,27)/t12?,15-,16+/m0/s1
InChIKeyNWJNUKZFZXVFQA-FFPFEORLSA-N
MW424.93 g/mol
LogP0.60
Rot. Bonds6

About (2S)-1-[(2S)-2-[(4-amino-2-chlorocyclohexa-1,5-diene-1-carbonyl)amino]-3,3-dimethylbutanoyl]-N-(2-oxoethyl)pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[(4-amino-2-chlorocyclohexa-1,5-diene-1-carbonyl)amino]-3,3-dimethylbutanoyl]-N-(2-oxoethyl)pyrrolidine-2-carboxamide (PubChem CID 88870973) has the molecular formula C20H29ClN4O4 and a molecular weight of 424.93 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[(4-amino-2-chlorocyclohexa-1,5-diene-1-carbonyl)amino]-3,3-dimethylbutanoyl]-N-(2-oxoethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[(4-amino-2-chlorocyclohexa-1,5-diene-1-carbonyl)amino]-3,3-dimethylbutanoyl]-N-(2-oxoethyl)pyrrolidine-2-carboxamide
PubChem CID88870973
Molecular FormulaC20H29ClN4O4
Molecular Weight424.93 g/mol
Exact Mass424.19
IUPAC Name(2S)-1-[(2S)-2-[(4-amino-2-chlorocyclohexa-1,5-diene-1-carbonyl)amino]-3,3-dimethylbutanoyl]-N-(2-oxoethyl)pyrrolidine-2-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)C1=C(Cl)CC(N)C=C1)C(=O)N1CCC[C@H]1C(=O)NCC=O
InChIInChI=1S/C20H29ClN4O4/c1-20(2,3)16(24-17(27)13-7-6-12(22)11-14(13)21)19(29)25-9-4-5-15(25)18(28)23-8-10-26/h6-7,10,12,15-16H,4-5,8-9,11,22H2,1-3H3,(H,23,28)(H,24,27)/t12?,15-,16+/m0/s1
InChIKeyNWJNUKZFZXVFQA-FFPFEORLSA-N
XLogP0.60
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.93
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[(4-amino-2-chlorocyclohexa-1,5-diene-1-carbonyl)amino]-3,3-dimethylbutanoyl]-N-(2-oxoethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-[(4-amino-2-chlorocyclohexa-1,5-diene-1-carbonyl)amino]-3,3-dimethylbutanoyl]-N-(2-oxoethyl)pyrrolidine-2-carboxamide (CID 88870973) is (2S)-1-[(2S)-2-[(4-amino-2-chlorocyclohexa-1,5-diene-1-carbonyl)amino]-3,3-dimethylbutanoyl]-N-(2-oxoethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-[(4-amino-2-chlorocyclohexa-1,5-diene-1-carbonyl)amino]-3,3-dimethylbutanoyl]-N-(2-oxoethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-[(4-amino-2-chlorocyclohexa-1,5-diene-1-carbonyl)amino]-3,3-dimethylbutanoyl]-N-(2-oxoethyl)pyrrolidine-2-carboxamide is CC(C)(C)[C@H](NC(=O)C1=C(Cl)CC(N)C=C1)C(=O)N1CCC[C@H]1C(=O)NCC=O.
What is the InChIKey of (2S)-1-[(2S)-2-[(4-amino-2-chlorocyclohexa-1,5-diene-1-carbonyl)amino]-3,3-dimethylbutanoyl]-N-(2-oxoethyl)pyrrolidine-2-carboxamide?
The InChIKey is NWJNUKZFZXVFQA-FFPFEORLSA-N. The full InChI is InChI=1S/C20H29ClN4O4/c1-20(2,3)16(24-17(27)13-7-6-12(22)11-14(13)21)19(29)25-9-4-5-15(25)18(28)23-8-10-26/h6-7,10,12,15-16H,4-5,8-9,11,22H2,1-3H3,(H,23,28)(H,24,27)/t12?,15-,16+/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[(4-amino-2-chlorocyclohexa-1,5-diene-1-carbonyl)amino]-3,3-dimethylbutanoyl]-N-(2-oxoethyl)pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-[(4-amino-2-chlorocyclohexa-1,5-diene-1-carbonyl)amino]-3,3-dimethylbutanoyl]-N-(2-oxoethyl)pyrrolidine-2-carboxamide has a molecular weight of 424.93 g/mol, XLogP of 0.60, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[(4-amino-2-chlorocyclohexa-1,5-diene-1-carbonyl)amino]-3,3-dimethylbutanoyl]-N-(2-oxoethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 88870973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).