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

C37H40N4O5 — CID 146381702

IUPACmethyl N-[2-[[4-oxo-2-(4-phenylbutanoylamino)-4-(tritylamino)butanoyl]amino]ethyl]carbamate
SMILESCOC(=O)NCCNC(=O)C(CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)CCCc1ccccc1
InChIInChI=1S/C37H40N4O5/c1-46-36(45)39-26-25-38-35(44)32(40-33(42)24-14-17-28-15-6-2-7-16-28)27-34(43)41-37(29-18-8-3-9-19-29,30-20-10-4-11-21-30)31-22-12-5-13-23-31/h2-13,15-16,18-23,32H,14,17,24-27H2,1H3,(H,38,44)(H,39,45)(H,40,42)(H,41,43)
InChIKeyMQRHWKGJHKDXDS-UHFFFAOYSA-N
MW620.75 g/mol
LogP4.46
Rot. Bonds15

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

methyl N-[2-[[4-oxo-2-(4-phenylbutanoylamino)-4-(tritylamino)butanoyl]amino]ethyl]carbamate (PubChem CID 146381702) has the molecular formula C37H40N4O5 and a molecular weight of 620.75 g/mol. Its IUPAC name is methyl N-[2-[[4-oxo-2-(4-phenylbutanoylamino)-4-(tritylamino)butanoyl]amino]ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[[4-oxo-2-(4-phenylbutanoylamino)-4-(tritylamino)butanoyl]amino]ethyl]carbamate
PubChem CID146381702
Molecular FormulaC37H40N4O5
Molecular Weight620.75 g/mol
Exact Mass620.30
IUPAC Namemethyl N-[2-[[4-oxo-2-(4-phenylbutanoylamino)-4-(tritylamino)butanoyl]amino]ethyl]carbamate
SMILESCOC(=O)NCCNC(=O)C(CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)CCCc1ccccc1
InChIInChI=1S/C37H40N4O5/c1-46-36(45)39-26-25-38-35(44)32(40-33(42)24-14-17-28-15-6-2-7-16-28)27-34(43)41-37(29-18-8-3-9-19-29,30-20-10-4-11-21-30)31-22-12-5-13-23-31/h2-13,15-16,18-23,32H,14,17,24-27H2,1H3,(H,38,44)(H,39,45)(H,40,42)(H,41,43)
InChIKeyMQRHWKGJHKDXDS-UHFFFAOYSA-N
XLogP4.46
TPSA125.63 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.75
LogP ≤ 54.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

tert-butyl N-methyl-N-[2-[[(2R)-4-oxo-2-(4-phenylbutanoylamino)-4-(tritylamino)butanoyl]amino]ethyl]carbamate
CID 159820187
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
[(1-amino-3-phenylpropylidene)amino] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(tritylamino)butanoate
CID 172805857
6-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoyl]amino]hexanoic acid
CID 101393129
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
(2S)-N-[2-(3,4-dihydroxyphenyl)ethyl]-2-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]-N'-tritylbutanediamide
CID 504774
(2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-N'-tritylbutanediamide
CID 170220357
2-[methyl-[2-(octanoylamino)-4-oxo-4-(tritylamino)butanoyl]amino]ethylcarbamic acid
CID 146382015
tert-butyl N-[(2S)-1-amino-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamate
CID 67560770
N'-hydroxy-N-[3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-(4-phenylbutanoylamino)butanediamide
CID 123162957
(2S)-2-(octanoylamino)-N-(2-phenylethyl)butanediamide
CID 162387333

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[[4-oxo-2-(4-phenylbutanoylamino)-4-(tritylamino)butanoyl]amino]ethyl]carbamate?
The IUPAC name of methyl N-[2-[[4-oxo-2-(4-phenylbutanoylamino)-4-(tritylamino)butanoyl]amino]ethyl]carbamate (CID 146381702) is methyl N-[2-[[4-oxo-2-(4-phenylbutanoylamino)-4-(tritylamino)butanoyl]amino]ethyl]carbamate.
What is the SMILES notation for methyl N-[2-[[4-oxo-2-(4-phenylbutanoylamino)-4-(tritylamino)butanoyl]amino]ethyl]carbamate?
The canonical SMILES for methyl N-[2-[[4-oxo-2-(4-phenylbutanoylamino)-4-(tritylamino)butanoyl]amino]ethyl]carbamate is COC(=O)NCCNC(=O)C(CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)CCCc1ccccc1.
What is the InChIKey of methyl N-[2-[[4-oxo-2-(4-phenylbutanoylamino)-4-(tritylamino)butanoyl]amino]ethyl]carbamate?
The InChIKey is MQRHWKGJHKDXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N4O5/c1-46-36(45)39-26-25-38-35(44)32(40-33(42)24-14-17-28-15-6-2-7-16-28)27-34(43)41-37(29-18-8-3-9-19-29,30-20-10-4-11-21-30)31-22-12-5-13-23-31/h2-13,15-16,18-23,32H,14,17,24-27H2,1H3,(H,38,44)(H,39,45)(H,40,42)(H,41,43).
What are the key properties of methyl N-[2-[[4-oxo-2-(4-phenylbutanoylamino)-4-(tritylamino)butanoyl]amino]ethyl]carbamate?
methyl N-[2-[[4-oxo-2-(4-phenylbutanoylamino)-4-(tritylamino)butanoyl]amino]ethyl]carbamate has a molecular weight of 620.75 g/mol, XLogP of 4.46, 15 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[[4-oxo-2-(4-phenylbutanoylamino)-4-(tritylamino)butanoyl]amino]ethyl]carbamate is sourced from PubChem (CID 146381702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).