tert-butyl N-[(2S)-1-(but-3-enylamino)-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamate

C32H37N3O4 — CID 140727812

IUPACtert-butyl N-[(2S)-1-(but-3-enylamino)-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamate
SMILESC=CCCNC(=O)[C@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C32H37N3O4/c1-5-6-22-33-29(37)27(34-30(38)39-31(2,3)4)23-28(36)35-32(24-16-10-7-11-17-24,25-18-12-8-13-19-25)26-20-14-9-15-21-26/h5,7-21,27H,1,6,22-23H2,2-4H3,(H,33,37)(H,34,38)(H,35,36)/t27-/m0/s1
InChIKeyHHNYHAFPRGCSBV-MHZLTWQESA-N
MW527.67 g/mol
LogP5.07
Rot. Bonds11

About tert-butyl N-[(2S)-1-(but-3-enylamino)-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamate

tert-butyl N-[(2S)-1-(but-3-enylamino)-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamate (PubChem CID 140727812) has the molecular formula C32H37N3O4 and a molecular weight of 527.67 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(but-3-enylamino)-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(but-3-enylamino)-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamate
PubChem CID140727812
Molecular FormulaC32H37N3O4
Molecular Weight527.67 g/mol
Exact Mass527.28
IUPAC Nametert-butyl N-[(2S)-1-(but-3-enylamino)-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamate
SMILESC=CCCNC(=O)[C@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C32H37N3O4/c1-5-6-22-33-29(37)27(34-30(38)39-31(2,3)4)23-28(36)35-32(24-16-10-7-11-17-24,25-18-12-8-13-19-25)26-20-14-9-15-21-26/h5,7-21,27H,1,6,22-23H2,2-4H3,(H,33,37)(H,34,38)(H,35,36)/t27-/m0/s1
InChIKeyHHNYHAFPRGCSBV-MHZLTWQESA-N
XLogP5.07
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.67
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-amino-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamate
CID 67560770
tert-butyl (3S)-4-(but-3-enylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 140727811
methyl N-[2-[[4-oxo-2-(4-phenylbutanoylamino)-4-(tritylamino)butanoyl]amino]ethyl]carbamate
CID 146381702
tert-butyl N-methyl-N-[2-[[(2R)-4-oxo-2-(4-phenylbutanoylamino)-4-(tritylamino)butanoyl]amino]ethyl]carbamate
CID 159820187
(2R)-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(tritylamino)butanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoic acid
CID 175905158
tert-butyl N-[(2S)-1-[[(Z)-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]hex-3-enyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 102207573
[(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
tert-butyl N-(1-anilino-1-oxohex-5-en-2-yl)carbamate
CID 169162257
(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-4-oxo-4-(tritylamino)butanoyl]amino]-3-methylbutanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 10897933
ethyl (E,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-(tritylamino)hex-2-enoate
CID 162388027

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(but-3-enylamino)-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(but-3-enylamino)-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamate (CID 140727812) is tert-butyl N-[(2S)-1-(but-3-enylamino)-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(but-3-enylamino)-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(but-3-enylamino)-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamate is C=CCCNC(=O)[C@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-(but-3-enylamino)-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamate?
The InChIKey is HHNYHAFPRGCSBV-MHZLTWQESA-N. The full InChI is InChI=1S/C32H37N3O4/c1-5-6-22-33-29(37)27(34-30(38)39-31(2,3)4)23-28(36)35-32(24-16-10-7-11-17-24,25-18-12-8-13-19-25)26-20-14-9-15-21-26/h5,7-21,27H,1,6,22-23H2,2-4H3,(H,33,37)(H,34,38)(H,35,36)/t27-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(but-3-enylamino)-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(but-3-enylamino)-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamate has a molecular weight of 527.67 g/mol, XLogP of 5.07, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-(but-3-enylamino)-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamate is sourced from PubChem (CID 140727812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).