tert-butyl N,N-bis[(2S,3R)-3-hydroxy-4-[(3-propan-2-ylphenyl)methylamino]-1-(3-prop-2-enylphenyl)butan-2-yl]carbamate

C51H69N3O4 — CID 69235104

IUPACtert-butyl N,N-bis[(2S,3R)-3-hydroxy-4-[(3-propan-2-ylphenyl)methylamino]-1-(3-prop-2-enylphenyl)butan-2-yl]carbamate
SMILESC=CCc1cccc(C[C@@H]([C@H](O)CNCc2cccc(C(C)C)c2)N(C(=O)OC(C)(C)C)[C@@H](Cc2cccc(CC=C)c2)[C@H](O)CNCc2cccc(C(C)C)c2)c1
InChIInChI=1S/C51H69N3O4/c1-10-16-38-18-12-20-40(26-38)30-46(48(55)34-52-32-42-22-14-24-44(28-42)36(3)4)54(50(57)58-51(7,8)9)47(31-41-21-13-19-39(27-41)17-11-2)49(56)35-53-33-43-23-15-25-45(29-43)37(5)6/h10-15,18-29,36-37,46-49,52-53,55-56H,1-2,16-17,30-35H2,3-9H3/t46-,47-,48+,49+/m0/s1
InChIKeyPSODNXOWXAFPPG-HUMWUIFSSA-N
MW788.13 g/mol
LogP9.45
Rot. Bonds22

About tert-butyl N,N-bis[(2S,3R)-3-hydroxy-4-[(3-propan-2-ylphenyl)methylamino]-1-(3-prop-2-enylphenyl)butan-2-yl]carbamate

tert-butyl N,N-bis[(2S,3R)-3-hydroxy-4-[(3-propan-2-ylphenyl)methylamino]-1-(3-prop-2-enylphenyl)butan-2-yl]carbamate (PubChem CID 69235104) has the molecular formula C51H69N3O4 and a molecular weight of 788.13 g/mol. Its IUPAC name is tert-butyl N,N-bis[(2S,3R)-3-hydroxy-4-[(3-propan-2-ylphenyl)methylamino]-1-(3-prop-2-enylphenyl)butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N,N-bis[(2S,3R)-3-hydroxy-4-[(3-propan-2-ylphenyl)methylamino]-1-(3-prop-2-enylphenyl)butan-2-yl]carbamate
PubChem CID69235104
Molecular FormulaC51H69N3O4
Molecular Weight788.13 g/mol
Exact Mass787.53
IUPAC Nametert-butyl N,N-bis[(2S,3R)-3-hydroxy-4-[(3-propan-2-ylphenyl)methylamino]-1-(3-prop-2-enylphenyl)butan-2-yl]carbamate
SMILESC=CCc1cccc(C[C@@H]([C@H](O)CNCc2cccc(C(C)C)c2)N(C(=O)OC(C)(C)C)[C@@H](Cc2cccc(CC=C)c2)[C@H](O)CNCc2cccc(C(C)C)c2)c1
InChIInChI=1S/C51H69N3O4/c1-10-16-38-18-12-20-40(26-38)30-46(48(55)34-52-32-42-22-14-24-44(28-42)36(3)4)54(50(57)58-51(7,8)9)47(31-41-21-13-19-39(27-41)17-11-2)49(56)35-53-33-43-23-15-25-45(29-43)37(5)6/h10-15,18-29,36-37,46-49,52-53,55-56H,1-2,16-17,30-35H2,3-9H3/t46-,47-,48+,49+/m0/s1
InChIKeyPSODNXOWXAFPPG-HUMWUIFSSA-N
XLogP9.45
TPSA94.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.13
LogP ≤ 59.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-prop-2-enylphenyl)butyl]-N-[1-(3-propan-2-ylphenyl)cyclopropyl]carbamate
CID 67439327
tert-butyl N-[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]carbamate
CID 69420820
tert-butyl N-[(1S)-1-[(2S)-oxiran-2-yl]-2-(3-prop-2-enylphenyl)ethyl]carbamate
CID 71726823
tert-butyl N-[1-[[3-(difluoromethyl)phenyl]methylamino]propan-2-yl]carbamate
CID 107247607
1-[(3-propan-2-ylphenyl)methylamino]butan-2-ol
CID 142673140
3-[[(3-propan-2-ylphenyl)methylamino]methyl]benzoic acid
CID 122033043
2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-prop-2-enylphenyl)propanoic acid
CID 59211815
(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-propan-2-ylphenyl)methylamino]butan-2-ol;dihydrochloride
CID 57487288
3-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-N-[(1R)-1-phenylethyl]benzene-1,3,5-tricarboxamide
CID 25174713
tert-butyl N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-fluorophenyl)methylamino]-3-hydroxybutan-2-yl]carbamate
CID 142662262
tert-butyl N-(1-methoxybutan-2-yl)-N-[[3-(2-oxoethyl)phenyl]methyl]carbamate
CID 87293410
1-(3-propan-2-ylphenyl)propan-2-ol
CID 21243708

Frequently Asked Questions

What is the IUPAC name of tert-butyl N,N-bis[(2S,3R)-3-hydroxy-4-[(3-propan-2-ylphenyl)methylamino]-1-(3-prop-2-enylphenyl)butan-2-yl]carbamate?
The IUPAC name of tert-butyl N,N-bis[(2S,3R)-3-hydroxy-4-[(3-propan-2-ylphenyl)methylamino]-1-(3-prop-2-enylphenyl)butan-2-yl]carbamate (CID 69235104) is tert-butyl N,N-bis[(2S,3R)-3-hydroxy-4-[(3-propan-2-ylphenyl)methylamino]-1-(3-prop-2-enylphenyl)butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N,N-bis[(2S,3R)-3-hydroxy-4-[(3-propan-2-ylphenyl)methylamino]-1-(3-prop-2-enylphenyl)butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N,N-bis[(2S,3R)-3-hydroxy-4-[(3-propan-2-ylphenyl)methylamino]-1-(3-prop-2-enylphenyl)butan-2-yl]carbamate is C=CCc1cccc(C[C@@H]([C@H](O)CNCc2cccc(C(C)C)c2)N(C(=O)OC(C)(C)C)[C@@H](Cc2cccc(CC=C)c2)[C@H](O)CNCc2cccc(C(C)C)c2)c1.
What is the InChIKey of tert-butyl N,N-bis[(2S,3R)-3-hydroxy-4-[(3-propan-2-ylphenyl)methylamino]-1-(3-prop-2-enylphenyl)butan-2-yl]carbamate?
The InChIKey is PSODNXOWXAFPPG-HUMWUIFSSA-N. The full InChI is InChI=1S/C51H69N3O4/c1-10-16-38-18-12-20-40(26-38)30-46(48(55)34-52-32-42-22-14-24-44(28-42)36(3)4)54(50(57)58-51(7,8)9)47(31-41-21-13-19-39(27-41)17-11-2)49(56)35-53-33-43-23-15-25-45(29-43)37(5)6/h10-15,18-29,36-37,46-49,52-53,55-56H,1-2,16-17,30-35H2,3-9H3/t46-,47-,48+,49+/m0/s1.
What are the key properties of tert-butyl N,N-bis[(2S,3R)-3-hydroxy-4-[(3-propan-2-ylphenyl)methylamino]-1-(3-prop-2-enylphenyl)butan-2-yl]carbamate?
tert-butyl N,N-bis[(2S,3R)-3-hydroxy-4-[(3-propan-2-ylphenyl)methylamino]-1-(3-prop-2-enylphenyl)butan-2-yl]carbamate has a molecular weight of 788.13 g/mol, XLogP of 9.45, 22 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N,N-bis[(2S,3R)-3-hydroxy-4-[(3-propan-2-ylphenyl)methylamino]-1-(3-prop-2-enylphenyl)butan-2-yl]carbamate is sourced from PubChem (CID 69235104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).