(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[[3-[[(2R)-4-oxoazetidine-2-carbonyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide

C26H38N6O5 — CID 70666663

IUPAC(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[[3-[[(2R)-4-oxoazetidine-2-carbonyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCc1cccc(NC(=O)[C@H]2CC(=O)N2)c1)C(C)(C)C
InChIInChI=1S/C26H38N6O5/c1-15(27-5)22(34)31-21(26(2,3)4)25(37)32-11-7-10-19(32)24(36)28-14-16-8-6-9-17(12-16)29-23(35)18-13-20(33)30-18/h6,8-9,12,15,18-19,21,27H,7,10-11,13-14H2,1-5H3,(H,28,36)(H,29,35)(H,30,33)(H,31,34)/t15-,18+,19-,21+/m0/s1
InChIKeyVYVBPFDZTLSUSW-DZJZLKLXSA-N
MW514.63 g/mol
LogP0.26
Rot. Bonds9

About (2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[[3-[[(2R)-4-oxoazetidine-2-carbonyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[[3-[[(2R)-4-oxoazetidine-2-carbonyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 70666663) has the molecular formula C26H38N6O5 and a molecular weight of 514.63 g/mol. Its IUPAC name is (2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[[3-[[(2R)-4-oxoazetidine-2-carbonyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[[3-[[(2R)-4-oxoazetidine-2-carbonyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID70666663
Molecular FormulaC26H38N6O5
Molecular Weight514.63 g/mol
Exact Mass514.29
IUPAC Name(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[[3-[[(2R)-4-oxoazetidine-2-carbonyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCc1cccc(NC(=O)[C@H]2CC(=O)N2)c1)C(C)(C)C
InChIInChI=1S/C26H38N6O5/c1-15(27-5)22(34)31-21(26(2,3)4)25(37)32-11-7-10-19(32)24(36)28-14-16-8-6-9-17(12-16)29-23(35)18-13-20(33)30-18/h6,8-9,12,15,18-19,21,27H,7,10-11,13-14H2,1-5H3,(H,28,36)(H,29,35)(H,30,33)(H,31,34)/t15-,18+,19-,21+/m0/s1
InChIKeyVYVBPFDZTLSUSW-DZJZLKLXSA-N
XLogP0.26
TPSA148.74 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.63
LogP ≤ 50.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[[3-[[(2R)-4-oxoazetidine-2-carbonyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-naphthalen-2-ylpyrrolidine-2-carboxamide
CID 11476147
(2S)-N-[[3-[[(2R)-5-oxooxolane-2-carbonyl]amino]phenyl]methyl]-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide
CID 163991082
(2S)-N-benzyl-1-[(2S,9S)-10-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-9-[[(2R)-2-(methylamino)propanoyl]amino]-10-oxodecanoyl]pyrrolidine-2-carboxamide
CID 70839024
(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide
CID 146477107
(3S,6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[[3-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]phenyl]methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
CID 163541481
(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
CID 71168276
tert-butyl 2-[[3-(methanesulfonamido)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 46404764
1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;hydrochloride
CID 66608629
(2S)-N-[(2S)-3,3-dimethyl-1-[(2S)-2-[3-(N-methylanilino)phenyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 54670374
bis[(1S,2S)-1-[[1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl] pentanedioate
CID 58384339
(2S)-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-[(1R)-5-[[(5R)-5-[[(2S)-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]carbamoyl]-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CID 175193520
1-[2-[1-[(3-aminophenyl)methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-2-(methylamino)butan-1-one;ethane
CID 142517250

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[[3-[[(2R)-4-oxoazetidine-2-carbonyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[[3-[[(2R)-4-oxoazetidine-2-carbonyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide (CID 70666663) is (2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[[3-[[(2R)-4-oxoazetidine-2-carbonyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[[3-[[(2R)-4-oxoazetidine-2-carbonyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[[3-[[(2R)-4-oxoazetidine-2-carbonyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCc1cccc(NC(=O)[C@H]2CC(=O)N2)c1)C(C)(C)C.
What is the InChIKey of (2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[[3-[[(2R)-4-oxoazetidine-2-carbonyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is VYVBPFDZTLSUSW-DZJZLKLXSA-N. The full InChI is InChI=1S/C26H38N6O5/c1-15(27-5)22(34)31-21(26(2,3)4)25(37)32-11-7-10-19(32)24(36)28-14-16-8-6-9-17(12-16)29-23(35)18-13-20(33)30-18/h6,8-9,12,15,18-19,21,27H,7,10-11,13-14H2,1-5H3,(H,28,36)(H,29,35)(H,30,33)(H,31,34)/t15-,18+,19-,21+/m0/s1.
What are the key properties of (2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[[3-[[(2R)-4-oxoazetidine-2-carbonyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[[3-[[(2R)-4-oxoazetidine-2-carbonyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 514.63 g/mol, XLogP of 0.26, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[[3-[[(2R)-4-oxoazetidine-2-carbonyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 70666663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).