[1-[3-[[4-[3-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-4-oxobutyl]-methylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

C44H50N6O7 — CID 90654070

IUPAC[1-[3-[[4-[3-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-4-oxobutyl]-methylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
SMILESCN(CCCC(=O)Nc1cccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)c1)C(=O)CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1
InChIInChI=1S/C44H50N6O7/c1-49(42(55)22-26-50-24-20-33(21-25-50)57-44(56)47-37-14-6-5-13-34(37)31-10-3-2-4-11-31)23-8-15-40(53)46-32-12-7-9-30(27-32)28-45-29-39(52)35-16-18-38(51)43-36(35)17-19-41(54)48-43/h2-7,9-14,16-19,27,33,39,45,51-52H,8,15,20-26,28-29H2,1H3,(H,46,53)(H,47,56)(H,48,54)/t39-/m0/s1
InChIKeyKVMMKDMMCQUAMU-KDXMTYKHSA-N
MW774.92 g/mol
LogP6.00
Rot. Bonds16

About [1-[3-[[4-[3-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-4-oxobutyl]-methylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

[1-[3-[[4-[3-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-4-oxobutyl]-methylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 90654070) has the molecular formula C44H50N6O7 and a molecular weight of 774.92 g/mol. Its IUPAC name is [1-[3-[[4-[3-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-4-oxobutyl]-methylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

Molecular Properties

Compound Name[1-[3-[[4-[3-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-4-oxobutyl]-methylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
PubChem CID90654070
Molecular FormulaC44H50N6O7
Molecular Weight774.92 g/mol
Exact Mass774.37
IUPAC Name[1-[3-[[4-[3-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-4-oxobutyl]-methylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
SMILESCN(CCCC(=O)Nc1cccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)c1)C(=O)CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1
InChIInChI=1S/C44H50N6O7/c1-49(42(55)22-26-50-24-20-33(21-25-50)57-44(56)47-37-14-6-5-13-34(37)31-10-3-2-4-11-31)23-8-15-40(53)46-32-12-7-9-30(27-32)28-45-29-39(52)35-16-18-38(51)43-36(35)17-19-41(54)48-43/h2-7,9-14,16-19,27,33,39,45,51-52H,8,15,20-26,28-29H2,1H3,(H,46,53)(H,47,56)(H,48,54)/t39-/m0/s1
InChIKeyKVMMKDMMCQUAMU-KDXMTYKHSA-N
XLogP6.00
TPSA176.33 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500774.92
LogP ≤ 56.00
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze [1-[3-[[4-[3-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-4-oxobutyl]-methylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate with MolForge

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Related Compounds

[1-[3-[[4-[3-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]anilino]-4-oxobutyl]-methylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 90731327
[1-[3-[[4-[3-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]-4-oxobutyl]-methylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;bis(2,2,2-trifluoroacetic acid)
CID 87142800
[1-[2-[[2-[3-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenoxy]acetyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 91499875
[1-[3-[[5-[2-chloro-4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-5-oxopentyl]-methylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 90909282
[1-[3-[3-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 10327461
[1-[3-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-methylanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;bis(2,2,2-trifluoroacetic acid)
CID 11857426
[1-[3-[[3-[[3-[(2R)-2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]phenyl]carbamoyl]phenyl]methylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 140624908
[1-[3-[3-[[3-[(2R)-2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]phenyl]carbamoyl]-N-methylanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 59548098
[1-[3-oxo-3-[2,3,5,6-tetrafluoro-4-[[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]propyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 87444236
[1-[3-[3-[2-[4-[(5S)-5-hydroxy-5-(8-hydroxy-2-oxo-1H-quinolin-5-yl)pentyl]anilino]-2-oxoethyl]-N-methylanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 148686025
[1-[3-[4-[2-[[4-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]methylamino]-2-oxoethyl]-N-methylanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 90997496
[1-[3-[[5-[4-[[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]anilino]-5-oxopentyl]-methylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 145184946

Frequently Asked Questions

What is the IUPAC name of [1-[3-[[4-[3-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-4-oxobutyl]-methylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The IUPAC name of [1-[3-[[4-[3-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-4-oxobutyl]-methylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (CID 90654070) is [1-[3-[[4-[3-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-4-oxobutyl]-methylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.
What is the SMILES notation for [1-[3-[[4-[3-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-4-oxobutyl]-methylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The canonical SMILES for [1-[3-[[4-[3-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-4-oxobutyl]-methylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is CN(CCCC(=O)Nc1cccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)c1)C(=O)CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1.
What is the InChIKey of [1-[3-[[4-[3-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-4-oxobutyl]-methylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The InChIKey is KVMMKDMMCQUAMU-KDXMTYKHSA-N. The full InChI is InChI=1S/C44H50N6O7/c1-49(42(55)22-26-50-24-20-33(21-25-50)57-44(56)47-37-14-6-5-13-34(37)31-10-3-2-4-11-31)23-8-15-40(53)46-32-12-7-9-30(27-32)28-45-29-39(52)35-16-18-38(51)43-36(35)17-19-41(54)48-43/h2-7,9-14,16-19,27,33,39,45,51-52H,8,15,20-26,28-29H2,1H3,(H,46,53)(H,47,56)(H,48,54)/t39-/m0/s1.
What are the key properties of [1-[3-[[4-[3-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-4-oxobutyl]-methylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
[1-[3-[[4-[3-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-4-oxobutyl]-methylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 774.92 g/mol, XLogP of 6.00, 16 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[[4-[3-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-4-oxobutyl]-methylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 90654070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).