(2S)-2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]amino]-2-methylsulfanyl-3-oxopropyl]-3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)sulfonylpropanamide

C35H55N3O8S2 — CID 67808589

IUPAC(2S)-2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]amino]-2-methylsulfanyl-3-oxopropyl]-3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)sulfonylpropanamide
SMILESCS[C@H](CNC(=O)[C@H](Cc1ccccc1)CS(=O)(=O)C(C)(C)C(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)C1CC1
InChIInChI=1S/C35H55N3O8S2/c1-35(2,34(43)38-16-18-46-19-17-38)48(44,45)23-27(20-24-10-6-4-7-11-24)32(41)36-22-29(47-3)33(42)37-28(21-25-12-8-5-9-13-25)31(40)30(39)26-14-15-26/h4,6-7,10-11,25-31,39-40H,5,8-9,12-23H2,1-3H3,(H,36,41)(H,37,42)/t27-,28+,29-,30+,31-/m1/s1
InChIKeyLAKYTFUBTLYTLE-SBKPECCZSA-N
MW709.97 g/mol
LogP2.33
Rot. Bonds17

About (2S)-2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]amino]-2-methylsulfanyl-3-oxopropyl]-3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)sulfonylpropanamide

(2S)-2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]amino]-2-methylsulfanyl-3-oxopropyl]-3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)sulfonylpropanamide (PubChem CID 67808589) has the molecular formula C35H55N3O8S2 and a molecular weight of 709.97 g/mol. Its IUPAC name is (2S)-2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]amino]-2-methylsulfanyl-3-oxopropyl]-3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)sulfonylpropanamide.

Molecular Properties

Compound Name(2S)-2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]amino]-2-methylsulfanyl-3-oxopropyl]-3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)sulfonylpropanamide
PubChem CID67808589
Molecular FormulaC35H55N3O8S2
Molecular Weight709.97 g/mol
Exact Mass709.34
IUPAC Name(2S)-2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]amino]-2-methylsulfanyl-3-oxopropyl]-3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)sulfonylpropanamide
SMILESCS[C@H](CNC(=O)[C@H](Cc1ccccc1)CS(=O)(=O)C(C)(C)C(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)C1CC1
InChIInChI=1S/C35H55N3O8S2/c1-35(2,34(43)38-16-18-46-19-17-38)48(44,45)23-27(20-24-10-6-4-7-11-24)32(41)36-22-29(47-3)33(42)37-28(21-25-12-8-5-9-13-25)31(40)30(39)26-14-15-26/h4,6-7,10-11,25-31,39-40H,5,8-9,12-23H2,1-3H3,(H,36,41)(H,37,42)/t27-,28+,29-,30+,31-/m1/s1
InChIKeyLAKYTFUBTLYTLE-SBKPECCZSA-N
XLogP2.33
TPSA162.34 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500709.97
LogP ≤ 52.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2S)-2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]amino]-2-methylsulfanyl-3-oxopropyl]-3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)sulfonylpropanamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]amino]-2-methylsulfanyl-3-oxopropyl]-3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)sulfonylpropanamide?
The IUPAC name of (2S)-2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]amino]-2-methylsulfanyl-3-oxopropyl]-3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)sulfonylpropanamide (CID 67808589) is (2S)-2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]amino]-2-methylsulfanyl-3-oxopropyl]-3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)sulfonylpropanamide.
What is the SMILES notation for (2S)-2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]amino]-2-methylsulfanyl-3-oxopropyl]-3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)sulfonylpropanamide?
The canonical SMILES for (2S)-2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]amino]-2-methylsulfanyl-3-oxopropyl]-3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)sulfonylpropanamide is CS[C@H](CNC(=O)[C@H](Cc1ccccc1)CS(=O)(=O)C(C)(C)C(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)C1CC1.
What is the InChIKey of (2S)-2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]amino]-2-methylsulfanyl-3-oxopropyl]-3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)sulfonylpropanamide?
The InChIKey is LAKYTFUBTLYTLE-SBKPECCZSA-N. The full InChI is InChI=1S/C35H55N3O8S2/c1-35(2,34(43)38-16-18-46-19-17-38)48(44,45)23-27(20-24-10-6-4-7-11-24)32(41)36-22-29(47-3)33(42)37-28(21-25-12-8-5-9-13-25)31(40)30(39)26-14-15-26/h4,6-7,10-11,25-31,39-40H,5,8-9,12-23H2,1-3H3,(H,36,41)(H,37,42)/t27-,28+,29-,30+,31-/m1/s1.
What are the key properties of (2S)-2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]amino]-2-methylsulfanyl-3-oxopropyl]-3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)sulfonylpropanamide?
(2S)-2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]amino]-2-methylsulfanyl-3-oxopropyl]-3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)sulfonylpropanamide has a molecular weight of 709.97 g/mol, XLogP of 2.33, 17 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzyl-N-[(2R)-3-[[(2S,3R,4S)-1-cyclohexyl-4-cyclopropyl-3,4-dihydroxybutan-2-yl]amino]-2-methylsulfanyl-3-oxopropyl]-3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)sulfonylpropanamide is sourced from PubChem (CID 67808589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).