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

C26H33N5O3S — CID 46884477

IUPAC(2S)-N-[(1S)-2-[(2S)-2-[4-(1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2noc3ccccc23)cs1)C1CCCCC1
InChIInChI=1S/C26H33N5O3S/c1-16(27-2)24(32)29-22(17-9-4-3-5-10-17)26(33)31-14-8-12-20(31)25-28-19(15-35-25)23-18-11-6-7-13-21(18)34-30-23/h6-7,11,13,15-17,20,22,27H,3-5,8-10,12,14H2,1-2H3,(H,29,32)/t16-,20-,22-/m0/s1
InChIKeyYNQNHLWGHBFRFI-BUKVSMQUSA-N
MW495.65 g/mol
LogP4.29
Rot. Bonds7

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

(2S)-N-[(1S)-2-[(2S)-2-[4-(1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide (PubChem CID 46884477) has the molecular formula C26H33N5O3S and a molecular weight of 495.65 g/mol. Its IUPAC name is (2S)-N-[(1S)-2-[(2S)-2-[4-(1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-2-[(2S)-2-[4-(1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
PubChem CID46884477
Molecular FormulaC26H33N5O3S
Molecular Weight495.65 g/mol
Exact Mass495.23
IUPAC Name(2S)-N-[(1S)-2-[(2S)-2-[4-(1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2noc3ccccc23)cs1)C1CCCCC1
InChIInChI=1S/C26H33N5O3S/c1-16(27-2)24(32)29-22(17-9-4-3-5-10-17)26(33)31-14-8-12-20(31)25-28-19(15-35-25)23-18-11-6-7-13-21(18)34-30-23/h6-7,11,13,15-17,20,22,27H,3-5,8-10,12,14H2,1-2H3,(H,29,32)/t16-,20-,22-/m0/s1
InChIKeyYNQNHLWGHBFRFI-BUKVSMQUSA-N
XLogP4.29
TPSA100.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.65
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-2-[(2S)-2-[4-(1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(1S)-2-[(2S)-2-[4-(1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide (CID 46884477) is (2S)-N-[(1S)-2-[(2S)-2-[4-(1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(1S)-2-[(2S)-2-[4-(1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(1S)-2-[(2S)-2-[4-(1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2noc3ccccc23)cs1)C1CCCCC1.
What is the InChIKey of (2S)-N-[(1S)-2-[(2S)-2-[4-(1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
The InChIKey is YNQNHLWGHBFRFI-BUKVSMQUSA-N. The full InChI is InChI=1S/C26H33N5O3S/c1-16(27-2)24(32)29-22(17-9-4-3-5-10-17)26(33)31-14-8-12-20(31)25-28-19(15-35-25)23-18-11-6-7-13-21(18)34-30-23/h6-7,11,13,15-17,20,22,27H,3-5,8-10,12,14H2,1-2H3,(H,29,32)/t16-,20-,22-/m0/s1.
What are the key properties of (2S)-N-[(1S)-2-[(2S)-2-[4-(1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
(2S)-N-[(1S)-2-[(2S)-2-[4-(1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide has a molecular weight of 495.65 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-2-[(2S)-2-[4-(1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 46884477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).