tert-butyl N-[(4S)-4-methyl-5-oxo-5-[3-(phenylmethoxycarbamoyl)anilino]-4-[[2-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]pentyl]carbamate

C50H52N4O8 — CID 163462104

IUPACtert-butyl N-[(4S)-4-methyl-5-oxo-5-[3-(phenylmethoxycarbamoyl)anilino]-4-[[2-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]pentyl]carbamate
SMILESC=CCOc1ccc2ccccc2c1-c1c(OCC(=O)N[C@@](C)(CCCNC(=O)OC(C)(C)C)C(=O)Nc2cccc(C(=O)NOCc3ccccc3)c2)ccc2ccccc12
InChIInChI=1S/C50H52N4O8/c1-6-30-59-41-26-24-35-18-10-12-22-39(35)44(41)45-40-23-13-11-19-36(40)25-27-42(45)60-33-43(55)53-50(5,28-15-29-51-48(58)62-49(2,3)4)47(57)52-38-21-14-20-37(31-38)46(56)54-61-32-34-16-8-7-9-17-34/h6-14,16-27,31H,1,15,28-30,32-33H2,2-5H3,(H,51,58)(H,52,57)(H,53,55)(H,54,56)/t50-/m0/s1
InChIKeyBPMBQVRGHUJLGT-DPDRHGIRSA-N
MW836.99 g/mol
LogP9.28
Rot. Bonds18

About tert-butyl N-[(4S)-4-methyl-5-oxo-5-[3-(phenylmethoxycarbamoyl)anilino]-4-[[2-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]pentyl]carbamate

tert-butyl N-[(4S)-4-methyl-5-oxo-5-[3-(phenylmethoxycarbamoyl)anilino]-4-[[2-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]pentyl]carbamate (PubChem CID 163462104) has the molecular formula C50H52N4O8 and a molecular weight of 836.99 g/mol. Its IUPAC name is tert-butyl N-[(4S)-4-methyl-5-oxo-5-[3-(phenylmethoxycarbamoyl)anilino]-4-[[2-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]pentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4S)-4-methyl-5-oxo-5-[3-(phenylmethoxycarbamoyl)anilino]-4-[[2-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]pentyl]carbamate
PubChem CID163462104
Molecular FormulaC50H52N4O8
Molecular Weight836.99 g/mol
Exact Mass836.38
IUPAC Nametert-butyl N-[(4S)-4-methyl-5-oxo-5-[3-(phenylmethoxycarbamoyl)anilino]-4-[[2-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]pentyl]carbamate
SMILESC=CCOc1ccc2ccccc2c1-c1c(OCC(=O)N[C@@](C)(CCCNC(=O)OC(C)(C)C)C(=O)Nc2cccc(C(=O)NOCc3ccccc3)c2)ccc2ccccc12
InChIInChI=1S/C50H52N4O8/c1-6-30-59-41-26-24-35-18-10-12-22-39(35)44(41)45-40-23-13-11-19-36(40)25-27-42(45)60-33-43(55)53-50(5,28-15-29-51-48(58)62-49(2,3)4)47(57)52-38-21-14-20-37(31-38)46(56)54-61-32-34-16-8-7-9-17-34/h6-14,16-27,31H,1,15,28-30,32-33H2,2-5H3,(H,51,58)(H,52,57)(H,53,55)(H,54,56)/t50-/m0/s1
InChIKeyBPMBQVRGHUJLGT-DPDRHGIRSA-N
XLogP9.28
TPSA153.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.99
LogP ≤ 59.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(4R)-5-oxo-5-[3-(phenylmethoxycarbamoyl)anilino]-4-[[2-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]pentyl]carbamate;methane;sulfane
CID 157150143
[(4S)-6-oxo-4-[(3-phenylmethoxycarbonylphenyl)carbamoyl]-7-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyheptyl]azanium
CID 58560549
benzyl 3-[[3-[7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoylamino]benzoyl]amino]propanoate
CID 19996313
tert-butyl N-[(4R)-4-benzyl-4-(methylamino)-5-(naphthalen-2-ylamino)-5-oxopentyl]carbamate
CID 159108597
tert-butyl N-[4-oxo-4-(phenylmethoxyamino)butyl]carbamate
CID 9227591
(2S)-6-amino-N-[3-(2-hydroxyacetyl)phenyl]-2-[2-oxo-3-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxypropyl]hexanamide
CID 58560193
tert-butyl N-[3-[[3-[(3-hydroxybenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921392
tert-butyl N-[7-oxo-7-(phenylmethoxyamino)heptyl]carbamate
CID 59535553
(2R)-2-[4-[1-[2-[4-[[(1R)-1-carboxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-4-oxobutoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 54771145
(2S)-2-[3-[1-[2-(3-methylbutoxy)naphthalen-1-yl]naphthalen-2-yl]oxy-2-oxopropyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 58560281
tert-butyl N-[5-(phenylmethoxycarbamoyl)-3-pyridinyl]carbamate
CID 164753912
[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8949188

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4S)-4-methyl-5-oxo-5-[3-(phenylmethoxycarbamoyl)anilino]-4-[[2-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]pentyl]carbamate?
The IUPAC name of tert-butyl N-[(4S)-4-methyl-5-oxo-5-[3-(phenylmethoxycarbamoyl)anilino]-4-[[2-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]pentyl]carbamate (CID 163462104) is tert-butyl N-[(4S)-4-methyl-5-oxo-5-[3-(phenylmethoxycarbamoyl)anilino]-4-[[2-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]pentyl]carbamate.
What is the SMILES notation for tert-butyl N-[(4S)-4-methyl-5-oxo-5-[3-(phenylmethoxycarbamoyl)anilino]-4-[[2-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]pentyl]carbamate?
The canonical SMILES for tert-butyl N-[(4S)-4-methyl-5-oxo-5-[3-(phenylmethoxycarbamoyl)anilino]-4-[[2-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]pentyl]carbamate is C=CCOc1ccc2ccccc2c1-c1c(OCC(=O)N[C@@](C)(CCCNC(=O)OC(C)(C)C)C(=O)Nc2cccc(C(=O)NOCc3ccccc3)c2)ccc2ccccc12.
What is the InChIKey of tert-butyl N-[(4S)-4-methyl-5-oxo-5-[3-(phenylmethoxycarbamoyl)anilino]-4-[[2-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]pentyl]carbamate?
The InChIKey is BPMBQVRGHUJLGT-DPDRHGIRSA-N. The full InChI is InChI=1S/C50H52N4O8/c1-6-30-59-41-26-24-35-18-10-12-22-39(35)44(41)45-40-23-13-11-19-36(40)25-27-42(45)60-33-43(55)53-50(5,28-15-29-51-48(58)62-49(2,3)4)47(57)52-38-21-14-20-37(31-38)46(56)54-61-32-34-16-8-7-9-17-34/h6-14,16-27,31H,1,15,28-30,32-33H2,2-5H3,(H,51,58)(H,52,57)(H,53,55)(H,54,56)/t50-/m0/s1.
What are the key properties of tert-butyl N-[(4S)-4-methyl-5-oxo-5-[3-(phenylmethoxycarbamoyl)anilino]-4-[[2-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]pentyl]carbamate?
tert-butyl N-[(4S)-4-methyl-5-oxo-5-[3-(phenylmethoxycarbamoyl)anilino]-4-[[2-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]pentyl]carbamate has a molecular weight of 836.99 g/mol, XLogP of 9.28, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4S)-4-methyl-5-oxo-5-[3-(phenylmethoxycarbamoyl)anilino]-4-[[2-[1-(2-prop-2-enoxynaphthalen-1-yl)naphthalen-2-yl]oxyacetyl]amino]pentyl]carbamate is sourced from PubChem (CID 163462104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).