benzyl 4-[[[(2R,4S,5R)-4-hydroxy-2,7-dimethyl-5-[[(2R)-3-methylsulfonyl-2-[(4-methyl-1,3-thiazol-2-yl)methoxycarbonylamino]propanoyl]amino]octanoyl]amino]methyl]cyclohexane-1-carboxylate

C35H52N4O9S2 — CID 59658808

IUPACbenzyl 4-[[[(2R,4S,5R)-4-hydroxy-2,7-dimethyl-5-[[(2R)-3-methylsulfonyl-2-[(4-methyl-1,3-thiazol-2-yl)methoxycarbonylamino]propanoyl]amino]octanoyl]amino]methyl]cyclohexane-1-carboxylate
SMILESCc1csc(COC(=O)N[C@@H](CS(C)(=O)=O)C(=O)N[C@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)NCC2CCC(C(=O)OCc3ccccc3)CC2)n1
InChIInChI=1S/C35H52N4O9S2/c1-22(2)15-28(38-33(42)29(21-50(5,45)46)39-35(44)48-19-31-37-24(4)20-49-31)30(40)16-23(3)32(41)36-17-25-11-13-27(14-12-25)34(43)47-18-26-9-7-6-8-10-26/h6-10,20,22-23,25,27-30,40H,11-19,21H2,1-5H3,(H,36,41)(H,38,42)(H,39,44)/t23-,25?,27?,28-,29+,30+/m1/s1
InChIKeyFCVARHPRMXSLDT-RVAKCXDPSA-N
MW736.95 g/mol
LogP3.67
Rot. Bonds18

About benzyl 4-[[[(2R,4S,5R)-4-hydroxy-2,7-dimethyl-5-[[(2R)-3-methylsulfonyl-2-[(4-methyl-1,3-thiazol-2-yl)methoxycarbonylamino]propanoyl]amino]octanoyl]amino]methyl]cyclohexane-1-carboxylate

benzyl 4-[[[(2R,4S,5R)-4-hydroxy-2,7-dimethyl-5-[[(2R)-3-methylsulfonyl-2-[(4-methyl-1,3-thiazol-2-yl)methoxycarbonylamino]propanoyl]amino]octanoyl]amino]methyl]cyclohexane-1-carboxylate (PubChem CID 59658808) has the molecular formula C35H52N4O9S2 and a molecular weight of 736.95 g/mol. Its IUPAC name is benzyl 4-[[[(2R,4S,5R)-4-hydroxy-2,7-dimethyl-5-[[(2R)-3-methylsulfonyl-2-[(4-methyl-1,3-thiazol-2-yl)methoxycarbonylamino]propanoyl]amino]octanoyl]amino]methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[[[(2R,4S,5R)-4-hydroxy-2,7-dimethyl-5-[[(2R)-3-methylsulfonyl-2-[(4-methyl-1,3-thiazol-2-yl)methoxycarbonylamino]propanoyl]amino]octanoyl]amino]methyl]cyclohexane-1-carboxylate
PubChem CID59658808
Molecular FormulaC35H52N4O9S2
Molecular Weight736.95 g/mol
Exact Mass736.32
IUPAC Namebenzyl 4-[[[(2R,4S,5R)-4-hydroxy-2,7-dimethyl-5-[[(2R)-3-methylsulfonyl-2-[(4-methyl-1,3-thiazol-2-yl)methoxycarbonylamino]propanoyl]amino]octanoyl]amino]methyl]cyclohexane-1-carboxylate
SMILESCc1csc(COC(=O)N[C@@H](CS(C)(=O)=O)C(=O)N[C@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)NCC2CCC(C(=O)OCc3ccccc3)CC2)n1
InChIInChI=1S/C35H52N4O9S2/c1-22(2)15-28(38-33(42)29(21-50(5,45)46)39-35(44)48-19-31-37-24(4)20-49-31)30(40)16-23(3)32(41)36-17-25-11-13-27(14-12-25)34(43)47-18-26-9-7-6-8-10-26/h6-10,20,22-23,25,27-30,40H,11-19,21H2,1-5H3,(H,36,41)(H,38,42)(H,39,44)/t23-,25?,27?,28-,29+,30+/m1/s1
InChIKeyFCVARHPRMXSLDT-RVAKCXDPSA-N
XLogP3.67
TPSA190.09 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.95
LogP ≤ 53.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze benzyl 4-[[[(2R,4S,5R)-4-hydroxy-2,7-dimethyl-5-[[(2R)-3-methylsulfonyl-2-[(4-methyl-1,3-thiazol-2-yl)methoxycarbonylamino]propanoyl]amino]octanoyl]amino]methyl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

(4-methyl-1,3-thiazol-2-yl)methyl N-[(2R)-1-[[(4R,5S,7R)-8-[[(1R)-1-cyclohexyl-2-(2-methylpropylamino)-2-oxoethyl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-3-methylsulfonyl-1-oxopropan-2-yl]carbamate
CID 59658687
(4-methyl-1,3-thiazol-2-yl)methyl N-[(2R)-1-[[(4R,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2R)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-1-oxo-3-propan-2-ylsulfonylpropan-2-yl]carbamate
CID 59658810
(4-methyl-1,3-thiazol-2-yl)methyl N-[1-[[(4R,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2R)-4-methyl-1-oxo-1-(propan-2-ylamino)pentan-2-yl]amino]-8-oxooctan-4-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate
CID 163959553
(4-methyl-1,3-thiazol-2-yl)methyl N-[(2R)-1-[[(2R,3S,5R)-3-hydroxy-5-methyl-6-[[(2R)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-6-oxo-1-phenylhexan-2-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate
CID 59658809
(2,5-dimethyl-1,3-thiazol-4-yl)methyl N-[(2R)-1-[[(4R,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2R)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-3-methylsulfonyl-1-oxopropan-2-yl]carbamate
CID 59658801
(5-methyl-1,2,4-oxadiazol-3-yl)methyl N-[(2R)-1-[[(4R,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2R)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-3-methylsulfonyl-1-oxopropan-2-yl]carbamate
CID 59658710
(2-methyl-1,3-oxazol-4-yl)methyl N-[(2R)-1-[[(4R,5S,7R)-5-hydroxy-2,7-dimethyl-8-[[(2R)-3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-3-methylsulfonyl-1-oxopropan-2-yl]carbamate
CID 59658798
tert-butyl N-[3-[[5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-2-[[2-methyl-3-(4-methyl-1,3-thiazol-2-yl)propanoyl]amino]-3-oxopropyl]carbamate;(4-methyl-1,3-thiazol-2-yl)methyl N-[3-acetamido-1-[[5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-1-oxopropan-2-yl]carbamate
CID 87795683
[(2S)-1-[[(2R)-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-3-methylsulfonyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 67560279
ethyl (3S,4S)-3-hydroxy-6-methyl-4-[[2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-(1,3-thiazol-2-yl)propanoyl]amino]heptanoate
CID 70429583
benzyl (2R)-2-[[(2R,4S,5R)-5-[[(2R)-2-[(2,5-dimethyl-1,3-oxazol-4-yl)methoxycarbonylamino]-3-methylsulfanylpropanoyl]amino]-4-hydroxy-2,7-dimethyloctanoyl]amino]-3-methylbutanoate
CID 59658681
benzyl N-[(2S)-1-[[(2R,4S)-5-(butylsulfamoyl)-1-cyclohexyl-3,4-dihydroxypentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 70043942

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[[(2R,4S,5R)-4-hydroxy-2,7-dimethyl-5-[[(2R)-3-methylsulfonyl-2-[(4-methyl-1,3-thiazol-2-yl)methoxycarbonylamino]propanoyl]amino]octanoyl]amino]methyl]cyclohexane-1-carboxylate?
The IUPAC name of benzyl 4-[[[(2R,4S,5R)-4-hydroxy-2,7-dimethyl-5-[[(2R)-3-methylsulfonyl-2-[(4-methyl-1,3-thiazol-2-yl)methoxycarbonylamino]propanoyl]amino]octanoyl]amino]methyl]cyclohexane-1-carboxylate (CID 59658808) is benzyl 4-[[[(2R,4S,5R)-4-hydroxy-2,7-dimethyl-5-[[(2R)-3-methylsulfonyl-2-[(4-methyl-1,3-thiazol-2-yl)methoxycarbonylamino]propanoyl]amino]octanoyl]amino]methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for benzyl 4-[[[(2R,4S,5R)-4-hydroxy-2,7-dimethyl-5-[[(2R)-3-methylsulfonyl-2-[(4-methyl-1,3-thiazol-2-yl)methoxycarbonylamino]propanoyl]amino]octanoyl]amino]methyl]cyclohexane-1-carboxylate?
The canonical SMILES for benzyl 4-[[[(2R,4S,5R)-4-hydroxy-2,7-dimethyl-5-[[(2R)-3-methylsulfonyl-2-[(4-methyl-1,3-thiazol-2-yl)methoxycarbonylamino]propanoyl]amino]octanoyl]amino]methyl]cyclohexane-1-carboxylate is Cc1csc(COC(=O)N[C@@H](CS(C)(=O)=O)C(=O)N[C@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)NCC2CCC(C(=O)OCc3ccccc3)CC2)n1.
What is the InChIKey of benzyl 4-[[[(2R,4S,5R)-4-hydroxy-2,7-dimethyl-5-[[(2R)-3-methylsulfonyl-2-[(4-methyl-1,3-thiazol-2-yl)methoxycarbonylamino]propanoyl]amino]octanoyl]amino]methyl]cyclohexane-1-carboxylate?
The InChIKey is FCVARHPRMXSLDT-RVAKCXDPSA-N. The full InChI is InChI=1S/C35H52N4O9S2/c1-22(2)15-28(38-33(42)29(21-50(5,45)46)39-35(44)48-19-31-37-24(4)20-49-31)30(40)16-23(3)32(41)36-17-25-11-13-27(14-12-25)34(43)47-18-26-9-7-6-8-10-26/h6-10,20,22-23,25,27-30,40H,11-19,21H2,1-5H3,(H,36,41)(H,38,42)(H,39,44)/t23-,25?,27?,28-,29+,30+/m1/s1.
What are the key properties of benzyl 4-[[[(2R,4S,5R)-4-hydroxy-2,7-dimethyl-5-[[(2R)-3-methylsulfonyl-2-[(4-methyl-1,3-thiazol-2-yl)methoxycarbonylamino]propanoyl]amino]octanoyl]amino]methyl]cyclohexane-1-carboxylate?
benzyl 4-[[[(2R,4S,5R)-4-hydroxy-2,7-dimethyl-5-[[(2R)-3-methylsulfonyl-2-[(4-methyl-1,3-thiazol-2-yl)methoxycarbonylamino]propanoyl]amino]octanoyl]amino]methyl]cyclohexane-1-carboxylate has a molecular weight of 736.95 g/mol, XLogP of 3.67, 18 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[[(2R,4S,5R)-4-hydroxy-2,7-dimethyl-5-[[(2R)-3-methylsulfonyl-2-[(4-methyl-1,3-thiazol-2-yl)methoxycarbonylamino]propanoyl]amino]octanoyl]amino]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 59658808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).