(4S,5S)-2-ethyl-4-hydroxy-7-methyl-N-(2-methylpropyl)-5-[[(2S)-2-[[(2R)-2-[(1-methyltetrazol-5-yl)sulfonylmethyl]-3-naphthalen-1-ylpropanoyl]amino]hexanoyl]amino]octanamide

C37H57N7O6S — CID 20786756

IUPAC(4S,5S)-2-ethyl-4-hydroxy-7-methyl-N-(2-methylpropyl)-5-[[(2S)-2-[[(2R)-2-[(1-methyltetrazol-5-yl)sulfonylmethyl]-3-naphthalen-1-ylpropanoyl]amino]hexanoyl]amino]octanamide
SMILESCCCC[C@H](NC(=O)C(Cc1cccc2ccccc12)CS(=O)(=O)c1nnnn1C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(CC)C(=O)NCC(C)C
InChIInChI=1S/C37H57N7O6S/c1-8-10-18-31(36(48)40-32(19-24(3)4)33(45)21-26(9-2)34(46)38-22-25(5)6)39-35(47)29(23-51(49,50)37-41-42-43-44(37)7)20-28-16-13-15-27-14-11-12-17-30(27)28/h11-17,24-26,29,31-33,45H,8-10,18-23H2,1-7H3,(H,38,46)(H,39,47)(H,40,48)/t26?,29?,31-,32-,33-/m0/s1
InChIKeyOMVAYPMULYXLFE-RYZNACESSA-N
MW727.97 g/mol
LogP3.75
Rot. Bonds21

About (4S,5S)-2-ethyl-4-hydroxy-7-methyl-N-(2-methylpropyl)-5-[[(2S)-2-[[(2R)-2-[(1-methyltetrazol-5-yl)sulfonylmethyl]-3-naphthalen-1-ylpropanoyl]amino]hexanoyl]amino]octanamide

(4S,5S)-2-ethyl-4-hydroxy-7-methyl-N-(2-methylpropyl)-5-[[(2S)-2-[[(2R)-2-[(1-methyltetrazol-5-yl)sulfonylmethyl]-3-naphthalen-1-ylpropanoyl]amino]hexanoyl]amino]octanamide (PubChem CID 20786756) has the molecular formula C37H57N7O6S and a molecular weight of 727.97 g/mol. Its IUPAC name is (4S,5S)-2-ethyl-4-hydroxy-7-methyl-N-(2-methylpropyl)-5-[[(2S)-2-[[(2R)-2-[(1-methyltetrazol-5-yl)sulfonylmethyl]-3-naphthalen-1-ylpropanoyl]amino]hexanoyl]amino]octanamide.

Molecular Properties

Compound Name(4S,5S)-2-ethyl-4-hydroxy-7-methyl-N-(2-methylpropyl)-5-[[(2S)-2-[[(2R)-2-[(1-methyltetrazol-5-yl)sulfonylmethyl]-3-naphthalen-1-ylpropanoyl]amino]hexanoyl]amino]octanamide
PubChem CID20786756
Molecular FormulaC37H57N7O6S
Molecular Weight727.97 g/mol
Exact Mass727.41
IUPAC Name(4S,5S)-2-ethyl-4-hydroxy-7-methyl-N-(2-methylpropyl)-5-[[(2S)-2-[[(2R)-2-[(1-methyltetrazol-5-yl)sulfonylmethyl]-3-naphthalen-1-ylpropanoyl]amino]hexanoyl]amino]octanamide
SMILESCCCC[C@H](NC(=O)C(Cc1cccc2ccccc12)CS(=O)(=O)c1nnnn1C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(CC)C(=O)NCC(C)C
InChIInChI=1S/C37H57N7O6S/c1-8-10-18-31(36(48)40-32(19-24(3)4)33(45)21-26(9-2)34(46)38-22-25(5)6)39-35(47)29(23-51(49,50)37-41-42-43-44(37)7)20-28-16-13-15-27-14-11-12-17-30(27)28/h11-17,24-26,29,31-33,45H,8-10,18-23H2,1-7H3,(H,38,46)(H,39,47)(H,40,48)/t26?,29?,31-,32-,33-/m0/s1
InChIKeyOMVAYPMULYXLFE-RYZNACESSA-N
XLogP3.75
TPSA185.27 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500727.97
LogP ≤ 53.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (4S,5S)-2-ethyl-4-hydroxy-7-methyl-N-(2-methylpropyl)-5-[[(2S)-2-[[(2R)-2-[(1-methyltetrazol-5-yl)sulfonylmethyl]-3-naphthalen-1-ylpropanoyl]amino]hexanoyl]amino]octanamide with MolForge

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Related Compounds

(2S)-N-[(4S)-2,3-dihydroxy-6-methyl-1-propan-2-ylsulfanylheptan-4-yl]-2-[[(2S)-2-(ethylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]hexanamide
CID 15708159
(4S,5S)-4-hydroxy-2-(1-hydroxyethyl)-7-methyl-N-(2-methylpropyl)-5-[[(2S)-2-[2-(naphthalen-1-ylamino)propanoylamino]hexanoyl]amino]octanamide
CID 70046268
3-hydroxy-6-methyl-N-(2-methylbutyl)-4-[[(2S)-4-methyl-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]pentanoyl]amino]heptanamide
CID 70459433
(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-4-methyl-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]pentanoyl]amino]heptanoic acid
CID 14073091
(3S,4S)-4-[[(2S)-6-amino-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hexanoyl]amino]-3-hydroxy-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-6-methylheptanamide;hydrochloride
CID 70460039
(3S,4S)-3-hydroxy-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-6-methyl-4-[[(2S)-4-methyl-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]pentanoyl]amino]heptanamide
CID 70459771
(2S)-4-[[(2S,3S,5R)-3-hydroxy-5-(2-methylpropylcarbamoyl)-1-phenylheptan-2-yl]amino]-2-[(2-naphthalen-1-ylacetyl)amino]-4-oxobutanoic acid
CID 58846432
benzyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-(butan-2-ylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxohexan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
CID 70429274
(4-methoxyphenyl)methyl N-[(2S)-1-[[(2S)-1-[[3-hydroxy-6-methyl-1-(2-methylbutylamino)-1-oxoheptan-4-yl]amino]-1-oxohexan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
CID 70429321
benzyl 1-[[1-[[(2S)-1-[[(4S,5S)-5-hydroxy-2,8-dimethyl-7-(2-methylpropylcarbamoyl)nonan-4-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]naphthalene-2-carboxylate
CID 70048267
2-(2-methoxyethoxy)ethyl N-[(2S)-1-[[(2S)-1-[[3-hydroxy-1-[[(2S)-1-hydroxy-3-methylpentan-2-yl]amino]-6-methyl-1-oxoheptan-4-yl]amino]-1-oxohexan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
CID 70427943
2-(2-methoxyethoxy)ethyl N-[(2S)-1-[[(2S)-1-[[3-hydroxy-1-[[(2S)-1-hydroxy-3-methylpentan-2-yl]amino]-6-methyl-1-oxoheptan-4-yl]amino]-1-oxoheptan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
CID 70429558

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-2-ethyl-4-hydroxy-7-methyl-N-(2-methylpropyl)-5-[[(2S)-2-[[(2R)-2-[(1-methyltetrazol-5-yl)sulfonylmethyl]-3-naphthalen-1-ylpropanoyl]amino]hexanoyl]amino]octanamide?
The IUPAC name of (4S,5S)-2-ethyl-4-hydroxy-7-methyl-N-(2-methylpropyl)-5-[[(2S)-2-[[(2R)-2-[(1-methyltetrazol-5-yl)sulfonylmethyl]-3-naphthalen-1-ylpropanoyl]amino]hexanoyl]amino]octanamide (CID 20786756) is (4S,5S)-2-ethyl-4-hydroxy-7-methyl-N-(2-methylpropyl)-5-[[(2S)-2-[[(2R)-2-[(1-methyltetrazol-5-yl)sulfonylmethyl]-3-naphthalen-1-ylpropanoyl]amino]hexanoyl]amino]octanamide.
What is the SMILES notation for (4S,5S)-2-ethyl-4-hydroxy-7-methyl-N-(2-methylpropyl)-5-[[(2S)-2-[[(2R)-2-[(1-methyltetrazol-5-yl)sulfonylmethyl]-3-naphthalen-1-ylpropanoyl]amino]hexanoyl]amino]octanamide?
The canonical SMILES for (4S,5S)-2-ethyl-4-hydroxy-7-methyl-N-(2-methylpropyl)-5-[[(2S)-2-[[(2R)-2-[(1-methyltetrazol-5-yl)sulfonylmethyl]-3-naphthalen-1-ylpropanoyl]amino]hexanoyl]amino]octanamide is CCCC[C@H](NC(=O)C(Cc1cccc2ccccc12)CS(=O)(=O)c1nnnn1C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(CC)C(=O)NCC(C)C.
What is the InChIKey of (4S,5S)-2-ethyl-4-hydroxy-7-methyl-N-(2-methylpropyl)-5-[[(2S)-2-[[(2R)-2-[(1-methyltetrazol-5-yl)sulfonylmethyl]-3-naphthalen-1-ylpropanoyl]amino]hexanoyl]amino]octanamide?
The InChIKey is OMVAYPMULYXLFE-RYZNACESSA-N. The full InChI is InChI=1S/C37H57N7O6S/c1-8-10-18-31(36(48)40-32(19-24(3)4)33(45)21-26(9-2)34(46)38-22-25(5)6)39-35(47)29(23-51(49,50)37-41-42-43-44(37)7)20-28-16-13-15-27-14-11-12-17-30(27)28/h11-17,24-26,29,31-33,45H,8-10,18-23H2,1-7H3,(H,38,46)(H,39,47)(H,40,48)/t26?,29?,31-,32-,33-/m0/s1.
What are the key properties of (4S,5S)-2-ethyl-4-hydroxy-7-methyl-N-(2-methylpropyl)-5-[[(2S)-2-[[(2R)-2-[(1-methyltetrazol-5-yl)sulfonylmethyl]-3-naphthalen-1-ylpropanoyl]amino]hexanoyl]amino]octanamide?
(4S,5S)-2-ethyl-4-hydroxy-7-methyl-N-(2-methylpropyl)-5-[[(2S)-2-[[(2R)-2-[(1-methyltetrazol-5-yl)sulfonylmethyl]-3-naphthalen-1-ylpropanoyl]amino]hexanoyl]amino]octanamide has a molecular weight of 727.97 g/mol, XLogP of 3.75, 21 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-2-ethyl-4-hydroxy-7-methyl-N-(2-methylpropyl)-5-[[(2S)-2-[[(2R)-2-[(1-methyltetrazol-5-yl)sulfonylmethyl]-3-naphthalen-1-ylpropanoyl]amino]hexanoyl]amino]octanamide is sourced from PubChem (CID 20786756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).