[(1-amino-3-phenylpropylidene)amino] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(tritylamino)butanoate

C37H40N4O5 — CID 172805857

IUPAC[(1-amino-3-phenylpropylidene)amino] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(tritylamino)butanoate
SMILESCC(C)(C)OC(=O)N[C@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)ON=C(N)CCc1ccccc1
InChIInChI=1S/C37H40N4O5/c1-36(2,3)45-35(44)39-31(34(43)46-41-32(38)25-24-27-16-8-4-9-17-27)26-33(42)40-37(28-18-10-5-11-19-28,29-20-12-6-13-21-29)30-22-14-7-15-23-30/h4-23,31H,24-26H2,1-3H3,(H2,38,41)(H,39,44)(H,40,42)/t31-/m1/s1
InChIKeyRMQIDRMXGQQOPM-WJOKGBTCSA-N
MW620.75 g/mol
LogP5.83
Rot. Bonds12

About [(1-amino-3-phenylpropylidene)amino] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(tritylamino)butanoate

[(1-amino-3-phenylpropylidene)amino] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(tritylamino)butanoate (PubChem CID 172805857) has the molecular formula C37H40N4O5 and a molecular weight of 620.75 g/mol. Its IUPAC name is [(1-amino-3-phenylpropylidene)amino] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(tritylamino)butanoate.

Molecular Properties

Compound Name[(1-amino-3-phenylpropylidene)amino] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(tritylamino)butanoate
PubChem CID172805857
Molecular FormulaC37H40N4O5
Molecular Weight620.75 g/mol
Exact Mass620.30
IUPAC Name[(1-amino-3-phenylpropylidene)amino] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(tritylamino)butanoate
SMILESCC(C)(C)OC(=O)N[C@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)ON=C(N)CCc1ccccc1
InChIInChI=1S/C37H40N4O5/c1-36(2,3)45-35(44)39-31(34(43)46-41-32(38)25-24-27-16-8-4-9-17-27)26-33(42)40-37(28-18-10-5-11-19-28,29-20-12-6-13-21-29)30-22-14-7-15-23-30/h4-23,31H,24-26H2,1-3H3,(H2,38,41)(H,39,44)(H,40,42)/t31-/m1/s1
InChIKeyRMQIDRMXGQQOPM-WJOKGBTCSA-N
XLogP5.83
TPSA132.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.75
LogP ≤ 55.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze [(1-amino-3-phenylpropylidene)amino] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(tritylamino)butanoate with MolForge

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Related Compounds

tert-butyl N-[(2S)-1-amino-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamate
CID 67560770
[(Z)-(1-amino-2-phenylethylidene)amino] (2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 10762203
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
2-phenylethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-7-(tritylamino)hept-2-enoate
CID 142696596
methyl N-[2-[[4-oxo-2-(4-phenylbutanoylamino)-4-(tritylamino)butanoyl]amino]ethyl]carbamate
CID 146381702
tert-butyl N-[(2S)-1-[[(3S)-2,5-dioxo-3-(phenylmethoxycarbonylamino)-5-(tritylamino)pentyl]amino]butan-2-yl]carbamate
CID 159786364
tert-butyl N-(1-amino-1-oxo-3-phenylpropan-2-yl)carbamate
CID 546323
tert-butyl N-methyl-N-[2-[[(2R)-4-oxo-2-(4-phenylbutanoylamino)-4-(tritylamino)butanoyl]amino]ethyl]carbamate
CID 159820187
ethyl (E,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-(tritylamino)hex-2-enoate
CID 162388027
tert-butyl 2-amino-4-oxo-4-(tritylamino)butanoate;hydrochloride
CID 138114608
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 2761801

Frequently Asked Questions

What is the IUPAC name of [(1-amino-3-phenylpropylidene)amino] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(tritylamino)butanoate?
The IUPAC name of [(1-amino-3-phenylpropylidene)amino] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(tritylamino)butanoate (CID 172805857) is [(1-amino-3-phenylpropylidene)amino] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(tritylamino)butanoate.
What is the SMILES notation for [(1-amino-3-phenylpropylidene)amino] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(tritylamino)butanoate?
The canonical SMILES for [(1-amino-3-phenylpropylidene)amino] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(tritylamino)butanoate is CC(C)(C)OC(=O)N[C@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)ON=C(N)CCc1ccccc1.
What is the InChIKey of [(1-amino-3-phenylpropylidene)amino] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(tritylamino)butanoate?
The InChIKey is RMQIDRMXGQQOPM-WJOKGBTCSA-N. The full InChI is InChI=1S/C37H40N4O5/c1-36(2,3)45-35(44)39-31(34(43)46-41-32(38)25-24-27-16-8-4-9-17-27)26-33(42)40-37(28-18-10-5-11-19-28,29-20-12-6-13-21-29)30-22-14-7-15-23-30/h4-23,31H,24-26H2,1-3H3,(H2,38,41)(H,39,44)(H,40,42)/t31-/m1/s1.
What are the key properties of [(1-amino-3-phenylpropylidene)amino] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(tritylamino)butanoate?
[(1-amino-3-phenylpropylidene)amino] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(tritylamino)butanoate has a molecular weight of 620.75 g/mol, XLogP of 5.83, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1-amino-3-phenylpropylidene)amino] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(tritylamino)butanoate is sourced from PubChem (CID 172805857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).