(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide

C29H35FN4O2S — CID 46884436

IUPAC(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc(F)c3ccccc23)cs1)C1CCCCC1
InChIInChI=1S/C29H35FN4O2S/c1-18(31-2)27(35)33-26(19-9-4-3-5-10-19)29(36)34-16-8-13-25(34)28-32-24(17-37-28)22-14-15-23(30)21-12-7-6-11-20(21)22/h6-7,11-12,14-15,17-19,25-26,31H,3-5,8-10,13,16H2,1-2H3,(H,33,35)/t18-,25-,26-/m0/s1
InChIKeyOXVDUVSHCWCOFU-ATANMQQVSA-N
MW522.69 g/mol
LogP5.44
Rot. Bonds7

About (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide

(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide (PubChem CID 46884436) has the molecular formula C29H35FN4O2S and a molecular weight of 522.69 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
PubChem CID46884436
Molecular FormulaC29H35FN4O2S
Molecular Weight522.69 g/mol
Exact Mass522.25
IUPAC Name(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc(F)c3ccccc23)cs1)C1CCCCC1
InChIInChI=1S/C29H35FN4O2S/c1-18(31-2)27(35)33-26(19-9-4-3-5-10-19)29(36)34-16-8-13-25(34)28-32-24(17-37-28)22-14-15-23(30)21-12-7-6-11-20(21)22/h6-7,11-12,14-15,17-19,25-26,31H,3-5,8-10,13,16H2,1-2H3,(H,33,35)/t18-,25-,26-/m0/s1
InChIKeyOXVDUVSHCWCOFU-ATANMQQVSA-N
XLogP5.44
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.69
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide (CID 46884436) is (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc(F)c3ccccc23)cs1)C1CCCCC1.
What is the InChIKey of (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
The InChIKey is OXVDUVSHCWCOFU-ATANMQQVSA-N. The full InChI is InChI=1S/C29H35FN4O2S/c1-18(31-2)27(35)33-26(19-9-4-3-5-10-19)29(36)34-16-8-13-25(34)28-32-24(17-37-28)22-14-15-23(30)21-12-7-6-11-20(21)22/h6-7,11-12,14-15,17-19,25-26,31H,3-5,8-10,13,16H2,1-2H3,(H,33,35)/t18-,25-,26-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide has a molecular weight of 522.69 g/mol, XLogP of 5.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(4-fluoronaphthalen-1-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 46884436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).