tert-butyl N-[(2S)-1-[[(3S)-2,5-dioxo-3-(phenylmethoxycarbonylamino)-5-(tritylamino)pentyl]amino]butan-2-yl]carbamate

C41H48N4O6 — CID 159786364

IUPACtert-butyl N-[(2S)-1-[[(3S)-2,5-dioxo-3-(phenylmethoxycarbonylamino)-5-(tritylamino)pentyl]amino]butan-2-yl]carbamate
SMILESCC[C@@H](CNCC(=O)[C@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C41H48N4O6/c1-5-34(43-39(49)51-40(2,3)4)27-42-28-36(46)35(44-38(48)50-29-30-18-10-6-11-19-30)26-37(47)45-41(31-20-12-7-13-21-31,32-22-14-8-15-23-32)33-24-16-9-17-25-33/h6-25,34-35,42H,5,26-29H2,1-4H3,(H,43,49)(H,44,48)(H,45,47)/t34-,35-/m0/s1
InChIKeyOLHKCOGDUDVFQG-PXLJZGITSA-N
MW692.86 g/mol
LogP6.24
Rot. Bonds16

About tert-butyl N-[(2S)-1-[[(3S)-2,5-dioxo-3-(phenylmethoxycarbonylamino)-5-(tritylamino)pentyl]amino]butan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(3S)-2,5-dioxo-3-(phenylmethoxycarbonylamino)-5-(tritylamino)pentyl]amino]butan-2-yl]carbamate (PubChem CID 159786364) has the molecular formula C41H48N4O6 and a molecular weight of 692.86 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(3S)-2,5-dioxo-3-(phenylmethoxycarbonylamino)-5-(tritylamino)pentyl]amino]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(3S)-2,5-dioxo-3-(phenylmethoxycarbonylamino)-5-(tritylamino)pentyl]amino]butan-2-yl]carbamate
PubChem CID159786364
Molecular FormulaC41H48N4O6
Molecular Weight692.86 g/mol
Exact Mass692.36
IUPAC Nametert-butyl N-[(2S)-1-[[(3S)-2,5-dioxo-3-(phenylmethoxycarbonylamino)-5-(tritylamino)pentyl]amino]butan-2-yl]carbamate
SMILESCC[C@@H](CNCC(=O)[C@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C41H48N4O6/c1-5-34(43-39(49)51-40(2,3)4)27-42-28-36(46)35(44-38(48)50-29-30-18-10-6-11-19-30)26-37(47)45-41(31-20-12-7-13-21-31,32-22-14-8-15-23-32)33-24-16-9-17-25-33/h6-25,34-35,42H,5,26-29H2,1-4H3,(H,43,49)(H,44,48)(H,45,47)/t34-,35-/m0/s1
InChIKeyOLHKCOGDUDVFQG-PXLJZGITSA-N
XLogP6.24
TPSA134.86 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.86
LogP ≤ 56.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2S)-1-amino-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamate
CID 67560770
tert-butyl N-[1-(2-phenylethylamino)butan-2-yl]carbamate
CID 107250176
[(1-amino-3-phenylpropylidene)amino] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(tritylamino)butanoate
CID 172805857
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
[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutan-2-yl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoate
CID 16663743
benzyl (2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoate
CID 124930565
(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 10903400
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
ethyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoate
CID 56992389
dibenzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 91157508
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;carbon dioxide
CID 157460571
benzyl (3S)-4-(2-hydroxypropylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 66969578

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(3S)-2,5-dioxo-3-(phenylmethoxycarbonylamino)-5-(tritylamino)pentyl]amino]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(3S)-2,5-dioxo-3-(phenylmethoxycarbonylamino)-5-(tritylamino)pentyl]amino]butan-2-yl]carbamate (CID 159786364) is tert-butyl N-[(2S)-1-[[(3S)-2,5-dioxo-3-(phenylmethoxycarbonylamino)-5-(tritylamino)pentyl]amino]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(3S)-2,5-dioxo-3-(phenylmethoxycarbonylamino)-5-(tritylamino)pentyl]amino]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(3S)-2,5-dioxo-3-(phenylmethoxycarbonylamino)-5-(tritylamino)pentyl]amino]butan-2-yl]carbamate is CC[C@@H](CNCC(=O)[C@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(3S)-2,5-dioxo-3-(phenylmethoxycarbonylamino)-5-(tritylamino)pentyl]amino]butan-2-yl]carbamate?
The InChIKey is OLHKCOGDUDVFQG-PXLJZGITSA-N. The full InChI is InChI=1S/C41H48N4O6/c1-5-34(43-39(49)51-40(2,3)4)27-42-28-36(46)35(44-38(48)50-29-30-18-10-6-11-19-30)26-37(47)45-41(31-20-12-7-13-21-31,32-22-14-8-15-23-32)33-24-16-9-17-25-33/h6-25,34-35,42H,5,26-29H2,1-4H3,(H,43,49)(H,44,48)(H,45,47)/t34-,35-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(3S)-2,5-dioxo-3-(phenylmethoxycarbonylamino)-5-(tritylamino)pentyl]amino]butan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[(3S)-2,5-dioxo-3-(phenylmethoxycarbonylamino)-5-(tritylamino)pentyl]amino]butan-2-yl]carbamate has a molecular weight of 692.86 g/mol, XLogP of 6.24, 16 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-[[(3S)-2,5-dioxo-3-(phenylmethoxycarbonylamino)-5-(tritylamino)pentyl]amino]butan-2-yl]carbamate is sourced from PubChem (CID 159786364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).