benzyl N-[3-[3-[2-(3,4-dihydroxyphenyl)ethylamino]-3-oxopropyl]-5,7-bis[6-(3,4-dihydroxyphenyl)-3-oxohexyl]-1-adamantyl]carbamate

C53H64N2O11 — CID 159372152

IUPACbenzyl N-[3-[3-[2-(3,4-dihydroxyphenyl)ethylamino]-3-oxopropyl]-5,7-bis[6-(3,4-dihydroxyphenyl)-3-oxohexyl]-1-adamantyl]carbamate
SMILESO=C(CCCc1ccc(O)c(O)c1)CCC12CC3(CCC(=O)CCCc4ccc(O)c(O)c4)CC(CCC(=O)NCCc4ccc(O)c(O)c4)(C1)CC(NC(=O)OCc1ccccc1)(C2)C3
InChIInChI=1S/C53H64N2O11/c56-40(10-4-8-36-12-15-42(58)45(61)26-36)18-22-50-30-51(23-19-41(57)11-5-9-37-13-16-43(59)46(62)27-37)32-52(31-50,24-20-48(64)54-25-21-38-14-17-44(60)47(63)28-38)35-53(33-50,34-51)55-49(65)66-29-39-6-2-1-3-7-39/h1-3,6-7,12-17,26-28,58-63H,4-5,8-11,18-25,29-35H2,(H,54,64)(H,55,65)
InChIKeyHUAUQQFRTNEWKR-UHFFFAOYSA-N
MW905.10 g/mol
LogP9.11
Rot. Bonds23

About benzyl N-[3-[3-[2-(3,4-dihydroxyphenyl)ethylamino]-3-oxopropyl]-5,7-bis[6-(3,4-dihydroxyphenyl)-3-oxohexyl]-1-adamantyl]carbamate

benzyl N-[3-[3-[2-(3,4-dihydroxyphenyl)ethylamino]-3-oxopropyl]-5,7-bis[6-(3,4-dihydroxyphenyl)-3-oxohexyl]-1-adamantyl]carbamate (PubChem CID 159372152) has the molecular formula C53H64N2O11 and a molecular weight of 905.10 g/mol. Its IUPAC name is benzyl N-[3-[3-[2-(3,4-dihydroxyphenyl)ethylamino]-3-oxopropyl]-5,7-bis[6-(3,4-dihydroxyphenyl)-3-oxohexyl]-1-adamantyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-[3-[2-(3,4-dihydroxyphenyl)ethylamino]-3-oxopropyl]-5,7-bis[6-(3,4-dihydroxyphenyl)-3-oxohexyl]-1-adamantyl]carbamate
PubChem CID159372152
Molecular FormulaC53H64N2O11
Molecular Weight905.10 g/mol
Exact Mass904.45
IUPAC Namebenzyl N-[3-[3-[2-(3,4-dihydroxyphenyl)ethylamino]-3-oxopropyl]-5,7-bis[6-(3,4-dihydroxyphenyl)-3-oxohexyl]-1-adamantyl]carbamate
SMILESO=C(CCCc1ccc(O)c(O)c1)CCC12CC3(CCC(=O)CCCc4ccc(O)c(O)c4)CC(CCC(=O)NCCc4ccc(O)c(O)c4)(C1)CC(NC(=O)OCc1ccccc1)(C2)C3
InChIInChI=1S/C53H64N2O11/c56-40(10-4-8-36-12-15-42(58)45(61)26-36)18-22-50-30-51(23-19-41(57)11-5-9-37-13-16-43(59)46(62)27-37)32-52(31-50,24-20-48(64)54-25-21-38-14-17-44(60)47(63)28-38)35-53(33-50,34-51)55-49(65)66-29-39-6-2-1-3-7-39/h1-3,6-7,12-17,26-28,58-63H,4-5,8-11,18-25,29-35H2,(H,54,64)(H,55,65)
InChIKeyHUAUQQFRTNEWKR-UHFFFAOYSA-N
XLogP9.11
TPSA222.95 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms66
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500905.10
LogP ≤ 59.11
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3-[3,5-bis[6-(3,4-dihydroxyphenyl)-3-oxohexyl]-1-adamantyl]-N-[2-(3,4-dihydroxyphenyl)ethyl]propanamide
CID 157395341
3-[3,5-bis(2-carboxyethyl)-7-(phenylmethoxycarbonylamino)-1-adamantyl]propanoic acid
CID 66695545
(3S)-4-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 54470992
benzyl N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]carbamate
CID 14018351
benzyl N-(3-amino-1-bicyclo[1.1.1]pentanyl)carbamate
CID 154728317
6-carbamoyl-11-(3,4-dihydroxyphenyl)-3-[5-[2-(3,4-dihydroxyphenyl)ethylamino]-2,5-dioxopentyl]-4,8-dioxoundecanoic acid
CID 158835095
benzyl N-[2-(4-hydroxyphenyl)ethyl]carbamate
CID 14103856
N-[2-(3,4-dihydroxyphenyl)ethyl]-3-methoxypropanamide
CID 90161790
4-oxo-4-[5-(phenylmethoxycarbonylamino)pentylamino]butanoic acid
CID 129041037
N-[2-(3,4-dihydroxyphenyl)ethyl]benzamide
CID 4142764
benzyl N-[(3R,5S)-3,5-difluoro-1-adamantyl]carbamate
CID 101010410
4-phenyl-N-(2-phenylethyl)butanamide;propane
CID 143447835

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[3-[2-(3,4-dihydroxyphenyl)ethylamino]-3-oxopropyl]-5,7-bis[6-(3,4-dihydroxyphenyl)-3-oxohexyl]-1-adamantyl]carbamate?
The IUPAC name of benzyl N-[3-[3-[2-(3,4-dihydroxyphenyl)ethylamino]-3-oxopropyl]-5,7-bis[6-(3,4-dihydroxyphenyl)-3-oxohexyl]-1-adamantyl]carbamate (CID 159372152) is benzyl N-[3-[3-[2-(3,4-dihydroxyphenyl)ethylamino]-3-oxopropyl]-5,7-bis[6-(3,4-dihydroxyphenyl)-3-oxohexyl]-1-adamantyl]carbamate.
What is the SMILES notation for benzyl N-[3-[3-[2-(3,4-dihydroxyphenyl)ethylamino]-3-oxopropyl]-5,7-bis[6-(3,4-dihydroxyphenyl)-3-oxohexyl]-1-adamantyl]carbamate?
The canonical SMILES for benzyl N-[3-[3-[2-(3,4-dihydroxyphenyl)ethylamino]-3-oxopropyl]-5,7-bis[6-(3,4-dihydroxyphenyl)-3-oxohexyl]-1-adamantyl]carbamate is O=C(CCCc1ccc(O)c(O)c1)CCC12CC3(CCC(=O)CCCc4ccc(O)c(O)c4)CC(CCC(=O)NCCc4ccc(O)c(O)c4)(C1)CC(NC(=O)OCc1ccccc1)(C2)C3.
What is the InChIKey of benzyl N-[3-[3-[2-(3,4-dihydroxyphenyl)ethylamino]-3-oxopropyl]-5,7-bis[6-(3,4-dihydroxyphenyl)-3-oxohexyl]-1-adamantyl]carbamate?
The InChIKey is HUAUQQFRTNEWKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H64N2O11/c56-40(10-4-8-36-12-15-42(58)45(61)26-36)18-22-50-30-51(23-19-41(57)11-5-9-37-13-16-43(59)46(62)27-37)32-52(31-50,24-20-48(64)54-25-21-38-14-17-44(60)47(63)28-38)35-53(33-50,34-51)55-49(65)66-29-39-6-2-1-3-7-39/h1-3,6-7,12-17,26-28,58-63H,4-5,8-11,18-25,29-35H2,(H,54,64)(H,55,65).
What are the key properties of benzyl N-[3-[3-[2-(3,4-dihydroxyphenyl)ethylamino]-3-oxopropyl]-5,7-bis[6-(3,4-dihydroxyphenyl)-3-oxohexyl]-1-adamantyl]carbamate?
benzyl N-[3-[3-[2-(3,4-dihydroxyphenyl)ethylamino]-3-oxopropyl]-5,7-bis[6-(3,4-dihydroxyphenyl)-3-oxohexyl]-1-adamantyl]carbamate has a molecular weight of 905.10 g/mol, XLogP of 9.11, 23 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[3-[2-(3,4-dihydroxyphenyl)ethylamino]-3-oxopropyl]-5,7-bis[6-(3,4-dihydroxyphenyl)-3-oxohexyl]-1-adamantyl]carbamate is sourced from PubChem (CID 159372152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).