ethyl (3S,4S)-3-hydroxy-6-methyl-4-[[2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-thiophen-2-ylpropanoyl]amino]heptanoate

C38H45N3O7S — CID 70427880

IUPACethyl (3S,4S)-3-hydroxy-6-methyl-4-[[2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-thiophen-2-ylpropanoyl]amino]heptanoate
SMILESCCOC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)C(Cc1cccs1)NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1
InChIInChI=1S/C38H45N3O7S/c1-4-47-35(43)23-34(42)31(20-25(2)3)39-37(45)33(22-29-17-11-19-49-29)40-36(44)32(41-38(46)48-24-26-12-6-5-7-13-26)21-28-16-10-15-27-14-8-9-18-30(27)28/h5-19,25,31-34,42H,4,20-24H2,1-3H3,(H,39,45)(H,40,44)(H,41,46)/t31-,32-,33?,34-/m0/s1
InChIKeyNKGDJBPXGVFFRE-SHROADRVSA-N
MW687.86 g/mol
LogP5.31
Rot. Bonds17

About ethyl (3S,4S)-3-hydroxy-6-methyl-4-[[2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-thiophen-2-ylpropanoyl]amino]heptanoate

ethyl (3S,4S)-3-hydroxy-6-methyl-4-[[2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-thiophen-2-ylpropanoyl]amino]heptanoate (PubChem CID 70427880) has the molecular formula C38H45N3O7S and a molecular weight of 687.86 g/mol. Its IUPAC name is ethyl (3S,4S)-3-hydroxy-6-methyl-4-[[2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-thiophen-2-ylpropanoyl]amino]heptanoate.

Molecular Properties

Compound Nameethyl (3S,4S)-3-hydroxy-6-methyl-4-[[2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-thiophen-2-ylpropanoyl]amino]heptanoate
PubChem CID70427880
Molecular FormulaC38H45N3O7S
Molecular Weight687.86 g/mol
Exact Mass687.30
IUPAC Nameethyl (3S,4S)-3-hydroxy-6-methyl-4-[[2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-thiophen-2-ylpropanoyl]amino]heptanoate
SMILESCCOC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)C(Cc1cccs1)NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1
InChIInChI=1S/C38H45N3O7S/c1-4-47-35(43)23-34(42)31(20-25(2)3)39-37(45)33(22-29-17-11-19-49-29)40-36(44)32(41-38(46)48-24-26-12-6-5-7-13-26)21-28-16-10-15-27-14-8-9-18-30(27)28/h5-19,25,31-34,42H,4,20-24H2,1-3H3,(H,39,45)(H,40,44)(H,41,46)/t31-,32-,33?,34-/m0/s1
InChIKeyNKGDJBPXGVFFRE-SHROADRVSA-N
XLogP5.31
TPSA143.06 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.86
LogP ≤ 55.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze ethyl (3S,4S)-3-hydroxy-6-methyl-4-[[2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-thiophen-2-ylpropanoyl]amino]heptanoate with MolForge

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Related Compounds

ethyl (3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-4-methyl-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]heptanoate
CID 70428101
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
methyl (3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-4-methyl-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]heptanoate
CID 70441250
(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-4-methyl-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]heptanoic acid
CID 70459295
ethyl 3-hydroxy-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-6-methylheptanoate
CID 70428096
benzyl 3-hydroxy-4-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2R)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-6-methylheptanoate
CID 70428048
benzyl N-[(2S)-1-[[1-[[(3S,4S)-1-(butan-2-ylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
CID 70428700
benzyl N-[(2S)-1-[[1-[[(3S,4S)-1-[ethyl(2-methylbutyl)amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
CID 70429522
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
benzyl N-[(2S)-1-[[1-[[(3S,4S)-1-(butan-2-ylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
CID 70429284
benzyl N-[(2S)-1-[[(2S)-1-[[1-(ethylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
CID 70428849
benzyl N-[(2S)-1-[[(2S)-1-[[3-hydroxy-6-methyl-1-oxo-1-(2-pyridin-2-ylethylamino)heptan-4-yl]amino]-1-oxo-3-pyridin-2-ylpropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
CID 70428838

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4S)-3-hydroxy-6-methyl-4-[[2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-thiophen-2-ylpropanoyl]amino]heptanoate?
The IUPAC name of ethyl (3S,4S)-3-hydroxy-6-methyl-4-[[2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-thiophen-2-ylpropanoyl]amino]heptanoate (CID 70427880) is ethyl (3S,4S)-3-hydroxy-6-methyl-4-[[2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-thiophen-2-ylpropanoyl]amino]heptanoate.
What is the SMILES notation for ethyl (3S,4S)-3-hydroxy-6-methyl-4-[[2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-thiophen-2-ylpropanoyl]amino]heptanoate?
The canonical SMILES for ethyl (3S,4S)-3-hydroxy-6-methyl-4-[[2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-thiophen-2-ylpropanoyl]amino]heptanoate is CCOC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)C(Cc1cccs1)NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1.
What is the InChIKey of ethyl (3S,4S)-3-hydroxy-6-methyl-4-[[2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-thiophen-2-ylpropanoyl]amino]heptanoate?
The InChIKey is NKGDJBPXGVFFRE-SHROADRVSA-N. The full InChI is InChI=1S/C38H45N3O7S/c1-4-47-35(43)23-34(42)31(20-25(2)3)39-37(45)33(22-29-17-11-19-49-29)40-36(44)32(41-38(46)48-24-26-12-6-5-7-13-26)21-28-16-10-15-27-14-8-9-18-30(27)28/h5-19,25,31-34,42H,4,20-24H2,1-3H3,(H,39,45)(H,40,44)(H,41,46)/t31-,32-,33?,34-/m0/s1.
What are the key properties of ethyl (3S,4S)-3-hydroxy-6-methyl-4-[[2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-thiophen-2-ylpropanoyl]amino]heptanoate?
ethyl (3S,4S)-3-hydroxy-6-methyl-4-[[2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-thiophen-2-ylpropanoyl]amino]heptanoate has a molecular weight of 687.86 g/mol, XLogP of 5.31, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4S)-3-hydroxy-6-methyl-4-[[2-[[(2S)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-thiophen-2-ylpropanoyl]amino]heptanoate is sourced from PubChem (CID 70427880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).