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

C27H38N4O6 — CID 69420820

IUPACtert-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
SMILESCOc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)N(C(=O)OC(C)(C)C)[C@@H](CC(N)=O)C(N)=O)c1
InChIInChI=1S/C27H38N4O6/c1-27(2,3)37-26(35)31(22(25(29)34)15-24(28)33)21(14-18-9-6-5-7-10-18)23(32)17-30-16-19-11-8-12-20(13-19)36-4/h5-13,21-23,30,32H,14-17H2,1-4H3,(H2,28,33)(H2,29,34)/t21-,22-,23+/m0/s1
InChIKeyQQLZAMLUSBPMOR-RJGXRXQPSA-N
MW514.62 g/mol
LogP1.72
Rot. Bonds13

About 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

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 (PubChem CID 69420820) has the molecular formula C27H38N4O6 and a molecular weight of 514.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID69420820
Molecular FormulaC27H38N4O6
Molecular Weight514.62 g/mol
Exact Mass514.28
IUPAC Nametert-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
SMILESCOc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)N(C(=O)OC(C)(C)C)[C@@H](CC(N)=O)C(N)=O)c1
InChIInChI=1S/C27H38N4O6/c1-27(2,3)37-26(35)31(22(25(29)34)15-24(28)33)21(14-18-9-6-5-7-10-18)23(32)17-30-16-19-11-8-12-20(13-19)36-4/h5-13,21-23,30,32H,14-17H2,1-4H3,(H2,28,33)(H2,29,34)/t21-,22-,23+/m0/s1
InChIKeyQQLZAMLUSBPMOR-RJGXRXQPSA-N
XLogP1.72
TPSA157.21 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.62
LogP ≤ 51.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
(2S)-2-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-(3-methylbutylsulfonyl)amino]-4-methylsulfanylbutanamide
CID 69494963
N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]acetamide
CID 69417384
tert-butyl N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-[(3-methoxyphenyl)methyl]carbamate
CID 58759815
3-amino-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-2-methylbutanamide
CID 57487240
(2R,3S)-3-(N-butylanilino)-1-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-ol
CID 141047743
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
benzyl N-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-N-[(3-methoxyphenyl)methyl]carbamate
CID 59031962
[(3R)-2-benzyl-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]carbamic acid
CID 91507755
1-[(3-methoxyphenyl)methylamino]-4-phenylbutan-2-ol;dihydrochloride
CID 172690704
tert-butyl 2-[(3-methoxyphenyl)methylamino]acetate
CID 18698419
2-[[amino(phenyl)methylidene]amino]-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]acetamide
CID 68609883

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)N(C(=O)OC(C)(C)C)[C@@H](CC(N)=O)C(N)=O)c1.
What is the InChIKey of 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?
The InChIKey is QQLZAMLUSBPMOR-RJGXRXQPSA-N. The full InChI is InChI=1S/C27H38N4O6/c1-27(2,3)37-26(35)31(22(25(29)34)15-24(28)33)21(14-18-9-6-5-7-10-18)23(32)17-30-16-19-11-8-12-20(13-19)36-4/h5-13,21-23,30,32H,14-17H2,1-4H3,(H2,28,33)(H2,29,34)/t21-,22-,23+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 514.62 g/mol, XLogP of 1.72, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 69420820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).