[(2S)-1-[[(2S)-3,3-diethoxy-2-methyl-1-naphthalen-1-ylpropyl]amino]-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamic acid

C42H45N3O6 — CID 68827681

IUPAC[(2S)-1-[[(2S)-3,3-diethoxy-2-methyl-1-naphthalen-1-ylpropyl]amino]-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamic acid
SMILESCCOC(OCC)[C@@H](C)C(NC(=O)[C@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)O)c1cccc2ccccc12
InChIInChI=1S/C42H45N3O6/c1-4-50-40(51-5-2)29(3)38(35-27-17-19-30-18-15-16-26-34(30)35)44-39(47)36(43-41(48)49)28-37(46)45-42(31-20-9-6-10-21-31,32-22-11-7-12-23-32)33-24-13-8-14-25-33/h6-27,29,36,38,40,43H,4-5,28H2,1-3H3,(H,44,47)(H,45,46)(H,48,49)/t29-,36-,38?/m0/s1
InChIKeyRFEOATVBURCWEX-QVUPPTRRSA-N
MW687.84 g/mol
LogP7.17
Rot. Bonds16

About [(2S)-1-[[(2S)-3,3-diethoxy-2-methyl-1-naphthalen-1-ylpropyl]amino]-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamic acid

[(2S)-1-[[(2S)-3,3-diethoxy-2-methyl-1-naphthalen-1-ylpropyl]amino]-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamic acid (PubChem CID 68827681) has the molecular formula C42H45N3O6 and a molecular weight of 687.84 g/mol. Its IUPAC name is [(2S)-1-[[(2S)-3,3-diethoxy-2-methyl-1-naphthalen-1-ylpropyl]amino]-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-[[(2S)-3,3-diethoxy-2-methyl-1-naphthalen-1-ylpropyl]amino]-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamic acid
PubChem CID68827681
Molecular FormulaC42H45N3O6
Molecular Weight687.84 g/mol
Exact Mass687.33
IUPAC Name[(2S)-1-[[(2S)-3,3-diethoxy-2-methyl-1-naphthalen-1-ylpropyl]amino]-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamic acid
SMILESCCOC(OCC)[C@@H](C)C(NC(=O)[C@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)O)c1cccc2ccccc12
InChIInChI=1S/C42H45N3O6/c1-4-50-40(51-5-2)29(3)38(35-27-17-19-30-18-15-16-26-34(30)35)44-39(47)36(43-41(48)49)28-37(46)45-42(31-20-9-6-10-21-31,32-22-11-7-12-23-32)33-24-13-8-14-25-33/h6-27,29,36,38,40,43H,4-5,28H2,1-3H3,(H,44,47)(H,45,46)(H,48,49)/t29-,36-,38?/m0/s1
InChIKeyRFEOATVBURCWEX-QVUPPTRRSA-N
XLogP7.17
TPSA125.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.84
LogP ≤ 57.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

N-[(1S,2S)-3,3-diethoxy-2-methyl-1-naphthalen-1-ylpropyl]-2-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]propanamide
CID 67075053
[1-fluoro-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamic acid
CID 175259532
[(2S)-5-amino-2-[[(2S)-3,3-diethoxy-2-methyl-1-naphthalen-1-ylpropyl]amino]-6-oxohexyl]carbamic acid
CID 87259608
[(2S)-4-(tert-butylamino)-1-[[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamic acid
CID 118879057
diethyl 2-[benzamido(naphthalen-1-yl)methyl]propanedioate
CID 102169461
benzyl (2R)-2-[[(2S)-2-amino-4-oxo-4-(tritylamino)butanoyl]amino]-4-oxo-4-(tritylamino)butanoate
CID 11388759
ethyl (3S)-3-naphthalen-1-yl-3-phenylpropanoate
CID 71517486
N-tert-butyl-2-(1-naphthalen-1-ylethylamino)acetamide
CID 78913257
N-(1-naphthalen-1-ylethyl)propanamide
CID 13202765
tert-butyl N-[(2S)-1-[6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(tritylamino)butanoyl]amino]hex-3-enylamino]-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamate
CID 140727804
2-[[2-(benzylcarbamoylamino)oxyacetyl]amino]-N-[(1S,2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]propanamide
CID 87259708
diethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]-naphthalen-1-ylmethyl]propanedioate
CID 11611380

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(2S)-3,3-diethoxy-2-methyl-1-naphthalen-1-ylpropyl]amino]-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamic acid?
The IUPAC name of [(2S)-1-[[(2S)-3,3-diethoxy-2-methyl-1-naphthalen-1-ylpropyl]amino]-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamic acid (CID 68827681) is [(2S)-1-[[(2S)-3,3-diethoxy-2-methyl-1-naphthalen-1-ylpropyl]amino]-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-1-[[(2S)-3,3-diethoxy-2-methyl-1-naphthalen-1-ylpropyl]amino]-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-1-[[(2S)-3,3-diethoxy-2-methyl-1-naphthalen-1-ylpropyl]amino]-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamic acid is CCOC(OCC)[C@@H](C)C(NC(=O)[C@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)O)c1cccc2ccccc12.
What is the InChIKey of [(2S)-1-[[(2S)-3,3-diethoxy-2-methyl-1-naphthalen-1-ylpropyl]amino]-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamic acid?
The InChIKey is RFEOATVBURCWEX-QVUPPTRRSA-N. The full InChI is InChI=1S/C42H45N3O6/c1-4-50-40(51-5-2)29(3)38(35-27-17-19-30-18-15-16-26-34(30)35)44-39(47)36(43-41(48)49)28-37(46)45-42(31-20-9-6-10-21-31,32-22-11-7-12-23-32)33-24-13-8-14-25-33/h6-27,29,36,38,40,43H,4-5,28H2,1-3H3,(H,44,47)(H,45,46)(H,48,49)/t29-,36-,38?/m0/s1.
What are the key properties of [(2S)-1-[[(2S)-3,3-diethoxy-2-methyl-1-naphthalen-1-ylpropyl]amino]-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamic acid?
[(2S)-1-[[(2S)-3,3-diethoxy-2-methyl-1-naphthalen-1-ylpropyl]amino]-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamic acid has a molecular weight of 687.84 g/mol, XLogP of 7.17, 16 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(2S)-3,3-diethoxy-2-methyl-1-naphthalen-1-ylpropyl]amino]-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamic acid is sourced from PubChem (CID 68827681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).