tert-butyl N-methyl-N-[2-[[(2R)-4-oxo-2-(4-phenylbutanoylamino)-4-(tritylamino)butanoyl]amino]ethyl]carbamate

C41H48N4O5 — CID 159820187

IUPACtert-butyl N-methyl-N-[2-[[(2R)-4-oxo-2-(4-phenylbutanoylamino)-4-(tritylamino)butanoyl]amino]ethyl]carbamate
SMILESCN(CCNC(=O)[C@@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)CCCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C41H48N4O5/c1-40(2,3)50-39(49)45(4)29-28-42-38(48)35(43-36(46)27-17-20-31-18-9-5-10-19-31)30-37(47)44-41(32-21-11-6-12-22-32,33-23-13-7-14-24-33)34-25-15-8-16-26-34/h5-16,18-19,21-26,35H,17,20,27-30H2,1-4H3,(H,42,48)(H,43,46)(H,44,47)/t35-/m1/s1
InChIKeyNMDCCMQEJNZTKZ-PGUFJCEWSA-N
MW676.86 g/mol
LogP5.98
Rot. Bonds15

About tert-butyl N-methyl-N-[2-[[(2R)-4-oxo-2-(4-phenylbutanoylamino)-4-(tritylamino)butanoyl]amino]ethyl]carbamate

tert-butyl N-methyl-N-[2-[[(2R)-4-oxo-2-(4-phenylbutanoylamino)-4-(tritylamino)butanoyl]amino]ethyl]carbamate (PubChem CID 159820187) has the molecular formula C41H48N4O5 and a molecular weight of 676.86 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[2-[[(2R)-4-oxo-2-(4-phenylbutanoylamino)-4-(tritylamino)butanoyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[2-[[(2R)-4-oxo-2-(4-phenylbutanoylamino)-4-(tritylamino)butanoyl]amino]ethyl]carbamate
PubChem CID159820187
Molecular FormulaC41H48N4O5
Molecular Weight676.86 g/mol
Exact Mass676.36
IUPAC Nametert-butyl N-methyl-N-[2-[[(2R)-4-oxo-2-(4-phenylbutanoylamino)-4-(tritylamino)butanoyl]amino]ethyl]carbamate
SMILESCN(CCNC(=O)[C@@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)CCCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C41H48N4O5/c1-40(2,3)50-39(49)45(4)29-28-42-38(48)35(43-36(46)27-17-20-31-18-9-5-10-19-31)30-37(47)44-41(32-21-11-6-12-22-32,33-23-13-7-14-24-33)34-25-15-8-16-26-34/h5-16,18-19,21-26,35H,17,20,27-30H2,1-4H3,(H,42,48)(H,43,46)(H,44,47)/t35-/m1/s1
InChIKeyNMDCCMQEJNZTKZ-PGUFJCEWSA-N
XLogP5.98
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.86
LogP ≤ 55.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-methyl-N-[2-[[(2R)-4-oxo-2-(4-phenylbutanoylamino)-4-(tritylamino)butanoyl]amino]ethyl]carbamate with MolForge

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Related Compounds

methyl N-[2-[[4-oxo-2-(4-phenylbutanoylamino)-4-(tritylamino)butanoyl]amino]ethyl]carbamate
CID 146381702
2-[methyl-[2-(octanoylamino)-4-oxo-4-(tritylamino)butanoyl]amino]ethylcarbamic acid
CID 146382015
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
tert-butyl N-[(2S)-1-(but-3-enylamino)-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamate
CID 140727812
tert-butyl N-[2-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]amino]ethyl]-N-methylcarbamate
CID 146381764
[(1-amino-3-phenylpropylidene)amino] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(tritylamino)butanoate
CID 172805857
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 4-[[(2S)-6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]butanoate
CID 129081877
tert-butyl N-[(2S)-1-amino-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamate
CID 67560770
benzyl N-[1-[[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxy]butyl]amino]-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamate
CID 158370703
tert-butyl N-methyl-N-[3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propyl]carbamate
CID 59008207
tert-butyl N-[2-[[(2R,5R)-5-(butylamino)-4-oxo-6-tritylsulfanyl-2-(tritylsulfanylmethyl)hexanoyl]amino]ethyl]-N-methylcarbamate
CID 167626826
tert-butyl N-methyl-N-[2-[(2-methyl-3-phenylsulfanylpropanoyl)amino]ethyl]carbamate
CID 86935295

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[2-[[(2R)-4-oxo-2-(4-phenylbutanoylamino)-4-(tritylamino)butanoyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[2-[[(2R)-4-oxo-2-(4-phenylbutanoylamino)-4-(tritylamino)butanoyl]amino]ethyl]carbamate (CID 159820187) is tert-butyl N-methyl-N-[2-[[(2R)-4-oxo-2-(4-phenylbutanoylamino)-4-(tritylamino)butanoyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[2-[[(2R)-4-oxo-2-(4-phenylbutanoylamino)-4-(tritylamino)butanoyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[2-[[(2R)-4-oxo-2-(4-phenylbutanoylamino)-4-(tritylamino)butanoyl]amino]ethyl]carbamate is CN(CCNC(=O)[C@@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)CCCc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methyl-N-[2-[[(2R)-4-oxo-2-(4-phenylbutanoylamino)-4-(tritylamino)butanoyl]amino]ethyl]carbamate?
The InChIKey is NMDCCMQEJNZTKZ-PGUFJCEWSA-N. The full InChI is InChI=1S/C41H48N4O5/c1-40(2,3)50-39(49)45(4)29-28-42-38(48)35(43-36(46)27-17-20-31-18-9-5-10-19-31)30-37(47)44-41(32-21-11-6-12-22-32,33-23-13-7-14-24-33)34-25-15-8-16-26-34/h5-16,18-19,21-26,35H,17,20,27-30H2,1-4H3,(H,42,48)(H,43,46)(H,44,47)/t35-/m1/s1.
What are the key properties of tert-butyl N-methyl-N-[2-[[(2R)-4-oxo-2-(4-phenylbutanoylamino)-4-(tritylamino)butanoyl]amino]ethyl]carbamate?
tert-butyl N-methyl-N-[2-[[(2R)-4-oxo-2-(4-phenylbutanoylamino)-4-(tritylamino)butanoyl]amino]ethyl]carbamate has a molecular weight of 676.86 g/mol, XLogP of 5.98, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[2-[[(2R)-4-oxo-2-(4-phenylbutanoylamino)-4-(tritylamino)butanoyl]amino]ethyl]carbamate is sourced from PubChem (CID 159820187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).