[(2R,4R,6S,8R)-2-[3-[[(2S)-1-(2,2-diphenylethylamino)-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]-4-(naphthalen-1-ylmethylcarbamoyloxy)-1,7-dioxaspiro[5.5]undecan-8-yl]methyl N-benzylcarbamate

C53H62N4O8 — CID 6540403

IUPAC[(2R,4R,6S,8R)-2-[3-[[(2S)-1-(2,2-diphenylethylamino)-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]-4-(naphthalen-1-ylmethylcarbamoyloxy)-1,7-dioxaspiro[5.5]undecan-8-yl]methyl N-benzylcarbamate
SMILESCC(C)C[C@H](NC(=O)CC[C@@H]1C[C@@H](OC(=O)NCc2cccc3ccccc23)C[C@@]2(CCC[C@H](COC(=O)NCc3ccccc3)O2)O1)C(=O)NCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C53H62N4O8/c1-37(2)30-48(50(59)54-35-47(40-18-8-4-9-19-40)41-20-10-5-11-21-41)57-49(58)28-27-43-31-45(63-52(61)56-34-42-24-14-23-39-22-12-13-26-46(39)42)32-53(64-43)29-15-25-44(65-53)36-62-51(60)55-33-38-16-6-3-7-17-38/h3-14,16-24,26,37,43-45,47-48H,15,25,27-36H2,1-2H3,(H,54,59)(H,55,60)(H,56,61)(H,57,58)/t43-,44-,45-,48+,53+/m1/s1
InChIKeyDZOUMBCWGDIKAG-MVYMAQJQSA-N
MW883.10 g/mol
LogP9.06
Rot. Bonds18

About [(2R,4R,6S,8R)-2-[3-[[(2S)-1-(2,2-diphenylethylamino)-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]-4-(naphthalen-1-ylmethylcarbamoyloxy)-1,7-dioxaspiro[5.5]undecan-8-yl]methyl N-benzylcarbamate

[(2R,4R,6S,8R)-2-[3-[[(2S)-1-(2,2-diphenylethylamino)-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]-4-(naphthalen-1-ylmethylcarbamoyloxy)-1,7-dioxaspiro[5.5]undecan-8-yl]methyl N-benzylcarbamate (PubChem CID 6540403) has the molecular formula C53H62N4O8 and a molecular weight of 883.10 g/mol. Its IUPAC name is [(2R,4R,6S,8R)-2-[3-[[(2S)-1-(2,2-diphenylethylamino)-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]-4-(naphthalen-1-ylmethylcarbamoyloxy)-1,7-dioxaspiro[5.5]undecan-8-yl]methyl N-benzylcarbamate.

Molecular Properties

Compound Name[(2R,4R,6S,8R)-2-[3-[[(2S)-1-(2,2-diphenylethylamino)-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]-4-(naphthalen-1-ylmethylcarbamoyloxy)-1,7-dioxaspiro[5.5]undecan-8-yl]methyl N-benzylcarbamate
PubChem CID6540403
Molecular FormulaC53H62N4O8
Molecular Weight883.10 g/mol
Exact Mass882.46
IUPAC Name[(2R,4R,6S,8R)-2-[3-[[(2S)-1-(2,2-diphenylethylamino)-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]-4-(naphthalen-1-ylmethylcarbamoyloxy)-1,7-dioxaspiro[5.5]undecan-8-yl]methyl N-benzylcarbamate
SMILESCC(C)C[C@H](NC(=O)CC[C@@H]1C[C@@H](OC(=O)NCc2cccc3ccccc23)C[C@@]2(CCC[C@H](COC(=O)NCc3ccccc3)O2)O1)C(=O)NCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C53H62N4O8/c1-37(2)30-48(50(59)54-35-47(40-18-8-4-9-19-40)41-20-10-5-11-21-41)57-49(58)28-27-43-31-45(63-52(61)56-34-42-24-14-23-39-22-12-13-26-46(39)42)32-53(64-43)29-15-25-44(65-53)36-62-51(60)55-33-38-16-6-3-7-17-38/h3-14,16-24,26,37,43-45,47-48H,15,25,27-36H2,1-2H3,(H,54,59)(H,55,60)(H,56,61)(H,57,58)/t43-,44-,45-,48+,53+/m1/s1
InChIKeyDZOUMBCWGDIKAG-MVYMAQJQSA-N
XLogP9.06
TPSA153.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.10
LogP ≤ 59.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze [(2R,4R,6S,8R)-2-[3-[[(2S)-1-(2,2-diphenylethylamino)-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]-4-(naphthalen-1-ylmethylcarbamoyloxy)-1,7-dioxaspiro[5.5]undecan-8-yl]methyl N-benzylcarbamate with MolForge

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Related Compounds

methyl (2S)-2-[3-[8-(benzylcarbamoyloxymethyl)-4-(naphthalen-1-ylmethylcarbamoyloxy)-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate
CID 6636202
ethyl (2S)-5-methyl-2-[3-[(2R,4R,6S,8R)-4-(naphthalen-1-ylmethylcarbamoyloxy)-8-[[3-(trifluoromethyl)phenyl]methylcarbamoyloxymethyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]hexanoate
CID 6540392
ethyl (2S)-2-[3-[(2R,4R,6S,8R)-4-(naphthalen-1-ylmethylcarbamoyloxy)-8-(2-phenoxyethylcarbamoyloxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]-3-phenylpropanoate
CID 6540311
methyl (2S)-2-[3-[(2R,4R,6S,8R)-4-(1,3-benzodioxol-4-ylmethylcarbamoyloxy)-8-(2,2-diphenylethylcarbamoyloxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate
CID 6540352
N-hydroxy-4-methyl-2-(naphthalen-1-ylmethylcarbamoylamino)pentanamide
CID 72662220
benzyl N-[2-[[(2R)-1-[(4-methoxyphenyl)methylamino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamate
CID 102323425
N-[(3S)-2-hydroxyoxolan-3-yl]-4-methyl-2-[(2-naphthalen-1-ylacetyl)amino]pentanamide
CID 67699186
(2S)-4-(azetidin-1-yl)-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-4-oxo-2-(3-phenylpropanoylamino)butanamide
CID 162663520
2-amino-4-methyl-N-(naphthalen-1-ylmethyl)pentanamide
CID 62368287
(2R,5S)-6-methoxy-2-methyl-N-(naphthalen-1-ylmethyl)-4-oxo-5-(3-phenylpropanoylamino)hexanamide
CID 158584949
2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 14409834
2-[[(2S)-4-methyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]amino]pentanoyl]amino]acetic acid
CID 54372025

Frequently Asked Questions

What is the IUPAC name of [(2R,4R,6S,8R)-2-[3-[[(2S)-1-(2,2-diphenylethylamino)-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]-4-(naphthalen-1-ylmethylcarbamoyloxy)-1,7-dioxaspiro[5.5]undecan-8-yl]methyl N-benzylcarbamate?
The IUPAC name of [(2R,4R,6S,8R)-2-[3-[[(2S)-1-(2,2-diphenylethylamino)-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]-4-(naphthalen-1-ylmethylcarbamoyloxy)-1,7-dioxaspiro[5.5]undecan-8-yl]methyl N-benzylcarbamate (CID 6540403) is [(2R,4R,6S,8R)-2-[3-[[(2S)-1-(2,2-diphenylethylamino)-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]-4-(naphthalen-1-ylmethylcarbamoyloxy)-1,7-dioxaspiro[5.5]undecan-8-yl]methyl N-benzylcarbamate.
What is the SMILES notation for [(2R,4R,6S,8R)-2-[3-[[(2S)-1-(2,2-diphenylethylamino)-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]-4-(naphthalen-1-ylmethylcarbamoyloxy)-1,7-dioxaspiro[5.5]undecan-8-yl]methyl N-benzylcarbamate?
The canonical SMILES for [(2R,4R,6S,8R)-2-[3-[[(2S)-1-(2,2-diphenylethylamino)-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]-4-(naphthalen-1-ylmethylcarbamoyloxy)-1,7-dioxaspiro[5.5]undecan-8-yl]methyl N-benzylcarbamate is CC(C)C[C@H](NC(=O)CC[C@@H]1C[C@@H](OC(=O)NCc2cccc3ccccc23)C[C@@]2(CCC[C@H](COC(=O)NCc3ccccc3)O2)O1)C(=O)NCC(c1ccccc1)c1ccccc1.
What is the InChIKey of [(2R,4R,6S,8R)-2-[3-[[(2S)-1-(2,2-diphenylethylamino)-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]-4-(naphthalen-1-ylmethylcarbamoyloxy)-1,7-dioxaspiro[5.5]undecan-8-yl]methyl N-benzylcarbamate?
The InChIKey is DZOUMBCWGDIKAG-MVYMAQJQSA-N. The full InChI is InChI=1S/C53H62N4O8/c1-37(2)30-48(50(59)54-35-47(40-18-8-4-9-19-40)41-20-10-5-11-21-41)57-49(58)28-27-43-31-45(63-52(61)56-34-42-24-14-23-39-22-12-13-26-46(39)42)32-53(64-43)29-15-25-44(65-53)36-62-51(60)55-33-38-16-6-3-7-17-38/h3-14,16-24,26,37,43-45,47-48H,15,25,27-36H2,1-2H3,(H,54,59)(H,55,60)(H,56,61)(H,57,58)/t43-,44-,45-,48+,53+/m1/s1.
What are the key properties of [(2R,4R,6S,8R)-2-[3-[[(2S)-1-(2,2-diphenylethylamino)-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]-4-(naphthalen-1-ylmethylcarbamoyloxy)-1,7-dioxaspiro[5.5]undecan-8-yl]methyl N-benzylcarbamate?
[(2R,4R,6S,8R)-2-[3-[[(2S)-1-(2,2-diphenylethylamino)-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]-4-(naphthalen-1-ylmethylcarbamoyloxy)-1,7-dioxaspiro[5.5]undecan-8-yl]methyl N-benzylcarbamate has a molecular weight of 883.10 g/mol, XLogP of 9.06, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R,6S,8R)-2-[3-[[(2S)-1-(2,2-diphenylethylamino)-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]-4-(naphthalen-1-ylmethylcarbamoyloxy)-1,7-dioxaspiro[5.5]undecan-8-yl]methyl N-benzylcarbamate is sourced from PubChem (CID 6540403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).