(2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid

C33H43F2N3O3 — CID 138660066

IUPAC(2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid
SMILESC[C@H]1CN([C@@H](Cc2ccc3c(c2)CCCC3)C(=O)O)CCN1C(=O)[C@@H]1CN(C(C)(C)C)C[C@H]1c1ccc(F)cc1F
InChIInChI=1S/C33H43F2N3O3/c1-21-18-36(30(32(40)41)16-22-9-10-23-7-5-6-8-24(23)15-22)13-14-38(21)31(39)28-20-37(33(2,3)4)19-27(28)26-12-11-25(34)17-29(26)35/h9-12,15,17,21,27-28,30H,5-8,13-14,16,18-20H2,1-4H3,(H,40,41)/t21-,27-,28+,30-/m0/s1
InChIKeyDOFOHWWGBRLKDR-MAWXQBKQSA-N
MW567.72 g/mol
LogP4.89
Rot. Bonds6

About (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid

(2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid (PubChem CID 138660066) has the molecular formula C33H43F2N3O3 and a molecular weight of 567.72 g/mol. Its IUPAC name is (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid
PubChem CID138660066
Molecular FormulaC33H43F2N3O3
Molecular Weight567.72 g/mol
Exact Mass567.33
IUPAC Name(2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid
SMILESC[C@H]1CN([C@@H](Cc2ccc3c(c2)CCCC3)C(=O)O)CCN1C(=O)[C@@H]1CN(C(C)(C)C)C[C@H]1c1ccc(F)cc1F
InChIInChI=1S/C33H43F2N3O3/c1-21-18-36(30(32(40)41)16-22-9-10-23-7-5-6-8-24(23)15-22)13-14-38(21)31(39)28-20-37(33(2,3)4)19-27(28)26-12-11-25(34)17-29(26)35/h9-12,15,17,21,27-28,30H,5-8,13-14,16,18-20H2,1-4H3,(H,40,41)/t21-,27-,28+,30-/m0/s1
InChIKeyDOFOHWWGBRLKDR-MAWXQBKQSA-N
XLogP4.89
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.72
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid 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

CID 20672362
CID 20672362
CID 501057
CID 501057
CID 44565720
CID 44565720
CID 138659797
CID 138659797
CID 134583805
CID 134583805
CID 134583809
CID 134583809
CID 134583833
CID 134583833
CID 134583839
CID 134583839
CID 134583844
CID 134583844
CID 134583891
CID 134583891
CID 134583897
CID 134583897
CID 134583899
CID 134583899

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid?
The IUPAC name of (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid (CID 138660066) is (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid?
The canonical SMILES for (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid is C[C@H]1CN([C@@H](Cc2ccc3c(c2)CCCC3)C(=O)O)CCN1C(=O)[C@@H]1CN(C(C)(C)C)C[C@H]1c1ccc(F)cc1F.
What is the InChIKey of (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid?
The InChIKey is DOFOHWWGBRLKDR-MAWXQBKQSA-N. The full InChI is InChI=1S/C33H43F2N3O3/c1-21-18-36(30(32(40)41)16-22-9-10-23-7-5-6-8-24(23)15-22)13-14-38(21)31(39)28-20-37(33(2,3)4)19-27(28)26-12-11-25(34)17-29(26)35/h9-12,15,17,21,27-28,30H,5-8,13-14,16,18-20H2,1-4H3,(H,40,41)/t21-,27-,28+,30-/m0/s1.
What are the key properties of (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid?
(2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid has a molecular weight of 567.72 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3S)-4-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid is sourced from PubChem (CID 138660066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).