ethyl (3S,4S)-3-hydroxy-4-[[3-(1H-imidazol-5-yl)-2-[[(2S)-3-naphthalen-2-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-6-methylheptanoate

C37H45N5O7 — CID 70428844

IUPACethyl (3S,4S)-3-hydroxy-4-[[3-(1H-imidazol-5-yl)-2-[[(2S)-3-naphthalen-2-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-6-methylheptanoate
SMILESCCOC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)C(Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)OCc1ccccc1
InChIInChI=1S/C37H45N5O7/c1-4-48-34(44)20-33(43)30(16-24(2)3)40-36(46)32(19-29-21-38-23-39-29)41-35(45)31(42-37(47)49-22-25-10-6-5-7-11-25)18-26-14-15-27-12-8-9-13-28(27)17-26/h5-15,17,21,23-24,30-33,43H,4,16,18-20,22H2,1-3H3,(H,38,39)(H,40,46)(H,41,45)(H,42,47)/t30-,31-,32?,33-/m0/s1
InChIKeyGBKOMAYAFDDLDR-PCQSNDMSSA-N
MW671.80 g/mol
LogP3.97
Rot. Bonds17

About ethyl (3S,4S)-3-hydroxy-4-[[3-(1H-imidazol-5-yl)-2-[[(2S)-3-naphthalen-2-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-6-methylheptanoate

ethyl (3S,4S)-3-hydroxy-4-[[3-(1H-imidazol-5-yl)-2-[[(2S)-3-naphthalen-2-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-6-methylheptanoate (PubChem CID 70428844) has the molecular formula C37H45N5O7 and a molecular weight of 671.80 g/mol. Its IUPAC name is ethyl (3S,4S)-3-hydroxy-4-[[3-(1H-imidazol-5-yl)-2-[[(2S)-3-naphthalen-2-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-6-methylheptanoate.

Molecular Properties

Compound Nameethyl (3S,4S)-3-hydroxy-4-[[3-(1H-imidazol-5-yl)-2-[[(2S)-3-naphthalen-2-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-6-methylheptanoate
PubChem CID70428844
Molecular FormulaC37H45N5O7
Molecular Weight671.80 g/mol
Exact Mass671.33
IUPAC Nameethyl (3S,4S)-3-hydroxy-4-[[3-(1H-imidazol-5-yl)-2-[[(2S)-3-naphthalen-2-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-6-methylheptanoate
SMILESCCOC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)C(Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)OCc1ccccc1
InChIInChI=1S/C37H45N5O7/c1-4-48-34(44)20-33(43)30(16-24(2)3)40-36(46)32(19-29-21-38-23-39-29)41-35(45)31(42-37(47)49-22-25-10-6-5-7-11-25)18-26-14-15-27-12-8-9-13-28(27)17-26/h5-15,17,21,23-24,30-33,43H,4,16,18-20,22H2,1-3H3,(H,38,39)(H,40,46)(H,41,45)(H,42,47)/t30-,31-,32?,33-/m0/s1
InChIKeyGBKOMAYAFDDLDR-PCQSNDMSSA-N
XLogP3.97
TPSA171.74 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500671.80
LogP ≤ 53.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze ethyl (3S,4S)-3-hydroxy-4-[[3-(1H-imidazol-5-yl)-2-[[(2S)-3-naphthalen-2-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-6-methylheptanoate with MolForge

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Related Compounds

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-[[(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-[[(3S,4S)-3-hydroxy-6-methyl-1-(2-methylbutylamino)-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 70428766
benzyl N-[1-[[1-[[1-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methyl-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 138480848
benzyl N-[(2S)-1-[[(2R)-1-[[3-hydroxy-6-methyl-1-(2-methylbutylamino)-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 70429547
benzyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-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 13420936
2-[[3-(1H-imidazol-5-yl)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
CID 13131496
(4-methoxyphenyl)methyl N-[(2S)-1-[[(2S)-1-[[3-hydroxy-1-[[(2S)-1-hydroxy-3-methylpentan-2-yl]amino]-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 70429309
(4-methoxyphenyl)methyl N-[(2S)-1-[[(2S)-1-[[3-hydroxy-6-methyl-1-(2-methylbutylamino)-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 70428139
ethyl (2S)-2-[[(2R)-2-[[(2R)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 124639376
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

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4S)-3-hydroxy-4-[[3-(1H-imidazol-5-yl)-2-[[(2S)-3-naphthalen-2-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-6-methylheptanoate?
The IUPAC name of ethyl (3S,4S)-3-hydroxy-4-[[3-(1H-imidazol-5-yl)-2-[[(2S)-3-naphthalen-2-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-6-methylheptanoate (CID 70428844) is ethyl (3S,4S)-3-hydroxy-4-[[3-(1H-imidazol-5-yl)-2-[[(2S)-3-naphthalen-2-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-6-methylheptanoate.
What is the SMILES notation for ethyl (3S,4S)-3-hydroxy-4-[[3-(1H-imidazol-5-yl)-2-[[(2S)-3-naphthalen-2-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-6-methylheptanoate?
The canonical SMILES for ethyl (3S,4S)-3-hydroxy-4-[[3-(1H-imidazol-5-yl)-2-[[(2S)-3-naphthalen-2-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-6-methylheptanoate is CCOC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)C(Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)OCc1ccccc1.
What is the InChIKey of ethyl (3S,4S)-3-hydroxy-4-[[3-(1H-imidazol-5-yl)-2-[[(2S)-3-naphthalen-2-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-6-methylheptanoate?
The InChIKey is GBKOMAYAFDDLDR-PCQSNDMSSA-N. The full InChI is InChI=1S/C37H45N5O7/c1-4-48-34(44)20-33(43)30(16-24(2)3)40-36(46)32(19-29-21-38-23-39-29)41-35(45)31(42-37(47)49-22-25-10-6-5-7-11-25)18-26-14-15-27-12-8-9-13-28(27)17-26/h5-15,17,21,23-24,30-33,43H,4,16,18-20,22H2,1-3H3,(H,38,39)(H,40,46)(H,41,45)(H,42,47)/t30-,31-,32?,33-/m0/s1.
What are the key properties of ethyl (3S,4S)-3-hydroxy-4-[[3-(1H-imidazol-5-yl)-2-[[(2S)-3-naphthalen-2-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-6-methylheptanoate?
ethyl (3S,4S)-3-hydroxy-4-[[3-(1H-imidazol-5-yl)-2-[[(2S)-3-naphthalen-2-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-6-methylheptanoate has a molecular weight of 671.80 g/mol, XLogP of 3.97, 17 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4S)-3-hydroxy-4-[[3-(1H-imidazol-5-yl)-2-[[(2S)-3-naphthalen-2-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-6-methylheptanoate is sourced from PubChem (CID 70428844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).