benzyl (2R)-2-[[(3S,4R,5R,9R)-4-hydroxy-3-[[(2R)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]spiro[4.4]nonane-9-carbonyl]amino]-3-phenylpropanoate

C50H53N3O8 — CID 10373267

IUPACbenzyl (2R)-2-[[(3S,4R,5R,9R)-4-hydroxy-3-[[(2R)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]spiro[4.4]nonane-9-carbonyl]amino]-3-phenylpropanoate
SMILESO=C(N[C@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N[C@H]1CC[C@@]2(CCC[C@H]2C(=O)N[C@H](Cc2ccccc2)C(=O)OCc2ccccc2)[C@H]1O)OCc1ccccc1
InChIInChI=1S/C50H53N3O8/c54-45-42(27-29-50(45)28-13-22-41(50)46(55)52-44(31-35-14-5-1-6-15-35)48(57)60-33-38-18-9-3-10-19-38)51-47(56)43(53-49(58)61-34-39-20-11-4-12-21-39)30-36-23-25-40(26-24-36)59-32-37-16-7-2-8-17-37/h1-12,14-21,23-26,41-45,54H,13,22,27-34H2,(H,51,56)(H,52,55)(H,53,58)/t41-,42-,43+,44+,45-,50+/m0/s1
InChIKeyXXXJQXRISUEXEG-RNIIQTRLSA-N
MW823.99 g/mol
LogP7.00
Rot. Bonds17

About benzyl (2R)-2-[[(3S,4R,5R,9R)-4-hydroxy-3-[[(2R)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]spiro[4.4]nonane-9-carbonyl]amino]-3-phenylpropanoate

benzyl (2R)-2-[[(3S,4R,5R,9R)-4-hydroxy-3-[[(2R)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]spiro[4.4]nonane-9-carbonyl]amino]-3-phenylpropanoate (PubChem CID 10373267) has the molecular formula C50H53N3O8 and a molecular weight of 823.99 g/mol. Its IUPAC name is benzyl (2R)-2-[[(3S,4R,5R,9R)-4-hydroxy-3-[[(2R)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]spiro[4.4]nonane-9-carbonyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namebenzyl (2R)-2-[[(3S,4R,5R,9R)-4-hydroxy-3-[[(2R)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]spiro[4.4]nonane-9-carbonyl]amino]-3-phenylpropanoate
PubChem CID10373267
Molecular FormulaC50H53N3O8
Molecular Weight823.99 g/mol
Exact Mass823.38
IUPAC Namebenzyl (2R)-2-[[(3S,4R,5R,9R)-4-hydroxy-3-[[(2R)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]spiro[4.4]nonane-9-carbonyl]amino]-3-phenylpropanoate
SMILESO=C(N[C@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N[C@H]1CC[C@@]2(CCC[C@H]2C(=O)N[C@H](Cc2ccccc2)C(=O)OCc2ccccc2)[C@H]1O)OCc1ccccc1
InChIInChI=1S/C50H53N3O8/c54-45-42(27-29-50(45)28-13-22-41(50)46(55)52-44(31-35-14-5-1-6-15-35)48(57)60-33-38-18-9-3-10-19-38)51-47(56)43(53-49(58)61-34-39-20-11-4-12-21-39)30-36-23-25-40(26-24-36)59-32-37-16-7-2-8-17-37/h1-12,14-21,23-26,41-45,54H,13,22,27-34H2,(H,51,56)(H,52,55)(H,53,58)/t41-,42-,43+,44+,45-,50+/m0/s1
InChIKeyXXXJQXRISUEXEG-RNIIQTRLSA-N
XLogP7.00
TPSA152.29 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.99
LogP ≤ 57.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze benzyl (2R)-2-[[(3S,4R,5R,9R)-4-hydroxy-3-[[(2R)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]spiro[4.4]nonane-9-carbonyl]amino]-3-phenylpropanoate with MolForge

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Related Compounds

benzyl (2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoate
CID 14420293
benzyl N-[1-(benzylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 56694181
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
benzyl N-[(2S)-4-amino-3,4-dioxo-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate
CID 11339458
benzyl 3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 13169996
3-[[1-carboxy-2-(4-phenylmethoxyphenyl)ethyl]carbamoyl]-2,2,3-trimethylcyclohexane-1-carboxylic acid
CID 22898781
benzyl N-[1-(4-iodoanilino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 3098841
methyl 3-(4-methoxyphenyl)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 141457843
methyl (2S)-3-phenyl-2-[[2-[[(2R)-2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]propanoate
CID 10484818
benzyl N-[(2S)-1-[4-(1-adamantyl)anilino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 126340018
benzyl N-[(2S)-1-cyclohexyl-1-oxo-3-phenylpropan-2-yl]carbamate
CID 57308056
methyl (2S)-3-(4-butoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 68523256

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[[(3S,4R,5R,9R)-4-hydroxy-3-[[(2R)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]spiro[4.4]nonane-9-carbonyl]amino]-3-phenylpropanoate?
The IUPAC name of benzyl (2R)-2-[[(3S,4R,5R,9R)-4-hydroxy-3-[[(2R)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]spiro[4.4]nonane-9-carbonyl]amino]-3-phenylpropanoate (CID 10373267) is benzyl (2R)-2-[[(3S,4R,5R,9R)-4-hydroxy-3-[[(2R)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]spiro[4.4]nonane-9-carbonyl]amino]-3-phenylpropanoate.
What is the SMILES notation for benzyl (2R)-2-[[(3S,4R,5R,9R)-4-hydroxy-3-[[(2R)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]spiro[4.4]nonane-9-carbonyl]amino]-3-phenylpropanoate?
The canonical SMILES for benzyl (2R)-2-[[(3S,4R,5R,9R)-4-hydroxy-3-[[(2R)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]spiro[4.4]nonane-9-carbonyl]amino]-3-phenylpropanoate is O=C(N[C@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N[C@H]1CC[C@@]2(CCC[C@H]2C(=O)N[C@H](Cc2ccccc2)C(=O)OCc2ccccc2)[C@H]1O)OCc1ccccc1.
What is the InChIKey of benzyl (2R)-2-[[(3S,4R,5R,9R)-4-hydroxy-3-[[(2R)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]spiro[4.4]nonane-9-carbonyl]amino]-3-phenylpropanoate?
The InChIKey is XXXJQXRISUEXEG-RNIIQTRLSA-N. The full InChI is InChI=1S/C50H53N3O8/c54-45-42(27-29-50(45)28-13-22-41(50)46(55)52-44(31-35-14-5-1-6-15-35)48(57)60-33-38-18-9-3-10-19-38)51-47(56)43(53-49(58)61-34-39-20-11-4-12-21-39)30-36-23-25-40(26-24-36)59-32-37-16-7-2-8-17-37/h1-12,14-21,23-26,41-45,54H,13,22,27-34H2,(H,51,56)(H,52,55)(H,53,58)/t41-,42-,43+,44+,45-,50+/m0/s1.
What are the key properties of benzyl (2R)-2-[[(3S,4R,5R,9R)-4-hydroxy-3-[[(2R)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]spiro[4.4]nonane-9-carbonyl]amino]-3-phenylpropanoate?
benzyl (2R)-2-[[(3S,4R,5R,9R)-4-hydroxy-3-[[(2R)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]spiro[4.4]nonane-9-carbonyl]amino]-3-phenylpropanoate has a molecular weight of 823.99 g/mol, XLogP of 7.00, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-[[(3S,4R,5R,9R)-4-hydroxy-3-[[(2R)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]spiro[4.4]nonane-9-carbonyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 10373267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).