benzyl N-[(E,5S,7S,8S)-9-amino-8,13-dihydroxy-7-(2-methylpropyl)-10-(2-methylpropylcarbamoyl)-6-oxotridec-9-en-5-yl]-N-naphthalen-1-ylcarbamate

C40H55N3O6 — CID 70055710

IUPACbenzyl N-[(E,5S,7S,8S)-9-amino-8,13-dihydroxy-7-(2-methylpropyl)-10-(2-methylpropylcarbamoyl)-6-oxotridec-9-en-5-yl]-N-naphthalen-1-ylcarbamate
SMILESCCCC[C@@H](C(=O)[C@@H](CC(C)C)[C@H](O)/C(N)=C(/CCCO)C(=O)NCC(C)C)N(C(=O)OCc1ccccc1)c1cccc2ccccc12
InChIInChI=1S/C40H55N3O6/c1-6-7-21-35(37(45)33(24-27(2)3)38(46)36(41)32(20-14-23-44)39(47)42-25-28(4)5)43(40(48)49-26-29-15-9-8-10-16-29)34-22-13-18-30-17-11-12-19-31(30)34/h8-13,15-19,22,27-28,33,35,38,44,46H,6-7,14,20-21,23-26,41H2,1-5H3,(H,42,47)/b36-32+/t33-,35+,38+/m1/s1
InChIKeyVDAZEYTYUNOWCN-KIMCUYOBSA-N
MW673.90 g/mol
LogP6.89
Rot. Bonds19

About benzyl N-[(E,5S,7S,8S)-9-amino-8,13-dihydroxy-7-(2-methylpropyl)-10-(2-methylpropylcarbamoyl)-6-oxotridec-9-en-5-yl]-N-naphthalen-1-ylcarbamate

benzyl N-[(E,5S,7S,8S)-9-amino-8,13-dihydroxy-7-(2-methylpropyl)-10-(2-methylpropylcarbamoyl)-6-oxotridec-9-en-5-yl]-N-naphthalen-1-ylcarbamate (PubChem CID 70055710) has the molecular formula C40H55N3O6 and a molecular weight of 673.90 g/mol. Its IUPAC name is benzyl N-[(E,5S,7S,8S)-9-amino-8,13-dihydroxy-7-(2-methylpropyl)-10-(2-methylpropylcarbamoyl)-6-oxotridec-9-en-5-yl]-N-naphthalen-1-ylcarbamate.

Molecular Properties

Compound Namebenzyl N-[(E,5S,7S,8S)-9-amino-8,13-dihydroxy-7-(2-methylpropyl)-10-(2-methylpropylcarbamoyl)-6-oxotridec-9-en-5-yl]-N-naphthalen-1-ylcarbamate
PubChem CID70055710
Molecular FormulaC40H55N3O6
Molecular Weight673.90 g/mol
Exact Mass673.41
IUPAC Namebenzyl N-[(E,5S,7S,8S)-9-amino-8,13-dihydroxy-7-(2-methylpropyl)-10-(2-methylpropylcarbamoyl)-6-oxotridec-9-en-5-yl]-N-naphthalen-1-ylcarbamate
SMILESCCCC[C@@H](C(=O)[C@@H](CC(C)C)[C@H](O)/C(N)=C(/CCCO)C(=O)NCC(C)C)N(C(=O)OCc1ccccc1)c1cccc2ccccc12
InChIInChI=1S/C40H55N3O6/c1-6-7-21-35(37(45)33(24-27(2)3)38(46)36(41)32(20-14-23-44)39(47)42-25-28(4)5)43(40(48)49-26-29-15-9-8-10-16-29)34-22-13-18-30-17-11-12-19-31(30)34/h8-13,15-19,22,27-28,33,35,38,44,46H,6-7,14,20-21,23-26,41H2,1-5H3,(H,42,47)/b36-32+/t33-,35+,38+/m1/s1
InChIKeyVDAZEYTYUNOWCN-KIMCUYOBSA-N
XLogP6.89
TPSA142.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.90
LogP ≤ 56.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze benzyl N-[(E,5S,7S,8S)-9-amino-8,13-dihydroxy-7-(2-methylpropyl)-10-(2-methylpropylcarbamoyl)-6-oxotridec-9-en-5-yl]-N-naphthalen-1-ylcarbamate with MolForge

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Related Compounds

benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S,5S)-5-hydroxy-2-methyl-7-(2-methylpropylcarbamoyl)dec-6-en-4-yl]amino]-1-oxohexan-2-yl]-naphthalen-1-ylamino]-1-oxopropan-2-yl]carbamate
CID 70044193
(2S)-2-[naphthalen-1-yl(phenylmethoxycarbonyl)amino]propanoic acid
CID 18638332
(2S)-2-[(carbamothioylamino)-phenylmethoxycarbonylamino]hexanoic acid
CID 54256681
benzyl 1-[[1-[[(2S)-1-[[(E,4S,5S)-5-hydroxy-2-methyl-7-(2-methylpropylcarbamoyl)non-6-en-4-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]naphthalene-2-carboxylate
CID 70361867
benzyl N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-N-pentylcarbamate
CID 54265370
benzyl (3S)-3-amino-2-hydroxyheptanoate
CID 56995658
benzyl 3-hydroxy-2-(3-hydroxypropyl)-4-oxohenicosanoate
CID 174402203
benzyl N-(1-amino-4-methyl-1-oxopentan-2-yl)-N-hydroxycarbamate
CID 174607780
(2R)-4-methyl-2-[phenylmethoxycarbonyl-[2-(phenylmethoxycarbonylamino)ethyl]amino]pentanoic acid
CID 11744070
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
6-[methyl(phenylmethoxycarbonyl)amino]heptanoic acid
CID 57011998
benzyl N-[(2S)-2-aminopropanoyl]-N-[(2R)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylcarbamoyl)hept-4-en-2-yl]amino]-2-naphthalen-1-yl-1-oxohexan-2-yl]carbamate
CID 57305474

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(E,5S,7S,8S)-9-amino-8,13-dihydroxy-7-(2-methylpropyl)-10-(2-methylpropylcarbamoyl)-6-oxotridec-9-en-5-yl]-N-naphthalen-1-ylcarbamate?
The IUPAC name of benzyl N-[(E,5S,7S,8S)-9-amino-8,13-dihydroxy-7-(2-methylpropyl)-10-(2-methylpropylcarbamoyl)-6-oxotridec-9-en-5-yl]-N-naphthalen-1-ylcarbamate (CID 70055710) is benzyl N-[(E,5S,7S,8S)-9-amino-8,13-dihydroxy-7-(2-methylpropyl)-10-(2-methylpropylcarbamoyl)-6-oxotridec-9-en-5-yl]-N-naphthalen-1-ylcarbamate.
What is the SMILES notation for benzyl N-[(E,5S,7S,8S)-9-amino-8,13-dihydroxy-7-(2-methylpropyl)-10-(2-methylpropylcarbamoyl)-6-oxotridec-9-en-5-yl]-N-naphthalen-1-ylcarbamate?
The canonical SMILES for benzyl N-[(E,5S,7S,8S)-9-amino-8,13-dihydroxy-7-(2-methylpropyl)-10-(2-methylpropylcarbamoyl)-6-oxotridec-9-en-5-yl]-N-naphthalen-1-ylcarbamate is CCCC[C@@H](C(=O)[C@@H](CC(C)C)[C@H](O)/C(N)=C(/CCCO)C(=O)NCC(C)C)N(C(=O)OCc1ccccc1)c1cccc2ccccc12.
What is the InChIKey of benzyl N-[(E,5S,7S,8S)-9-amino-8,13-dihydroxy-7-(2-methylpropyl)-10-(2-methylpropylcarbamoyl)-6-oxotridec-9-en-5-yl]-N-naphthalen-1-ylcarbamate?
The InChIKey is VDAZEYTYUNOWCN-KIMCUYOBSA-N. The full InChI is InChI=1S/C40H55N3O6/c1-6-7-21-35(37(45)33(24-27(2)3)38(46)36(41)32(20-14-23-44)39(47)42-25-28(4)5)43(40(48)49-26-29-15-9-8-10-16-29)34-22-13-18-30-17-11-12-19-31(30)34/h8-13,15-19,22,27-28,33,35,38,44,46H,6-7,14,20-21,23-26,41H2,1-5H3,(H,42,47)/b36-32+/t33-,35+,38+/m1/s1.
What are the key properties of benzyl N-[(E,5S,7S,8S)-9-amino-8,13-dihydroxy-7-(2-methylpropyl)-10-(2-methylpropylcarbamoyl)-6-oxotridec-9-en-5-yl]-N-naphthalen-1-ylcarbamate?
benzyl N-[(E,5S,7S,8S)-9-amino-8,13-dihydroxy-7-(2-methylpropyl)-10-(2-methylpropylcarbamoyl)-6-oxotridec-9-en-5-yl]-N-naphthalen-1-ylcarbamate has a molecular weight of 673.90 g/mol, XLogP of 6.89, 19 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(E,5S,7S,8S)-9-amino-8,13-dihydroxy-7-(2-methylpropyl)-10-(2-methylpropylcarbamoyl)-6-oxotridec-9-en-5-yl]-N-naphthalen-1-ylcarbamate is sourced from PubChem (CID 70055710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).