(2S)-N-[(1R)-2-[(2S)-2-[4-(4-chloronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide

C28H33ClN4O3S — CID 58678676

IUPAC(2S)-N-[(1R)-2-[(2S)-2-[4-(4-chloronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc(Cl)c3ccccc23)cs1)C1CCOCC1
InChIInChI=1S/C28H33ClN4O3S/c1-17(30-2)26(34)32-25(18-11-14-36-15-12-18)28(35)33-13-5-8-24(33)27-31-23(16-37-27)21-9-10-22(29)20-7-4-3-6-19(20)21/h3-4,6-7,9-10,16-18,24-25,30H,5,8,11-15H2,1-2H3,(H,32,34)/t17-,24-,25+/m0/s1
InChIKeyBXLNQIRVHRRFGP-WGXRPPGPSA-N
MW541.12 g/mol
LogP4.80
Rot. Bonds7

About (2S)-N-[(1R)-2-[(2S)-2-[4-(4-chloronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide

(2S)-N-[(1R)-2-[(2S)-2-[4-(4-chloronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide (PubChem CID 58678676) has the molecular formula C28H33ClN4O3S and a molecular weight of 541.12 g/mol. Its IUPAC name is (2S)-N-[(1R)-2-[(2S)-2-[4-(4-chloronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(1R)-2-[(2S)-2-[4-(4-chloronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide
PubChem CID58678676
Molecular FormulaC28H33ClN4O3S
Molecular Weight541.12 g/mol
Exact Mass540.20
IUPAC Name(2S)-N-[(1R)-2-[(2S)-2-[4-(4-chloronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc(Cl)c3ccccc23)cs1)C1CCOCC1
InChIInChI=1S/C28H33ClN4O3S/c1-17(30-2)26(34)32-25(18-11-14-36-15-12-18)28(35)33-13-5-8-24(33)27-31-23(16-37-27)21-9-10-22(29)20-7-4-3-6-19(20)21/h3-4,6-7,9-10,16-18,24-25,30H,5,8,11-15H2,1-2H3,(H,32,34)/t17-,24-,25+/m0/s1
InChIKeyBXLNQIRVHRRFGP-WGXRPPGPSA-N
XLogP4.80
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.12
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-N-[(1R)-2-[(2S)-2-[4-(4-chloronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-2-[(2S)-2-[4-(4-chloronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(1R)-2-[(2S)-2-[4-(4-chloronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide (CID 58678676) is (2S)-N-[(1R)-2-[(2S)-2-[4-(4-chloronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(1R)-2-[(2S)-2-[4-(4-chloronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(1R)-2-[(2S)-2-[4-(4-chloronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc(Cl)c3ccccc23)cs1)C1CCOCC1.
What is the InChIKey of (2S)-N-[(1R)-2-[(2S)-2-[4-(4-chloronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide?
The InChIKey is BXLNQIRVHRRFGP-WGXRPPGPSA-N. The full InChI is InChI=1S/C28H33ClN4O3S/c1-17(30-2)26(34)32-25(18-11-14-36-15-12-18)28(35)33-13-5-8-24(33)27-31-23(16-37-27)21-9-10-22(29)20-7-4-3-6-19(20)21/h3-4,6-7,9-10,16-18,24-25,30H,5,8,11-15H2,1-2H3,(H,32,34)/t17-,24-,25+/m0/s1.
What are the key properties of (2S)-N-[(1R)-2-[(2S)-2-[4-(4-chloronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide?
(2S)-N-[(1R)-2-[(2S)-2-[4-(4-chloronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide has a molecular weight of 541.12 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R)-2-[(2S)-2-[4-(4-chloronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 58678676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).