benzyl N-[(2S)-1-oxo-1-[3-[4-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenoxy]propylamino]-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate

C46H53N5O8 — CID 18652637

IUPACbenzyl N-[(2S)-1-oxo-1-[3-[4-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenoxy]propylamino]-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
SMILESO=C(NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCCCOc1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1)OCc1ccccc1
InChIInChI=1S/C46H53N5O8/c52-42-24-21-36-16-7-8-18-41(36)51(42)38-25-29-50(30-26-38)44(54)37-19-22-39(23-20-37)57-31-11-28-47-43(53)40(49-46(56)59-33-35-14-5-2-6-15-35)17-9-10-27-48-45(55)58-32-34-12-3-1-4-13-34/h1-8,12-16,18-20,22-23,38,40H,9-11,17,21,24-33H2,(H,47,53)(H,48,55)(H,49,56)/t40-/m0/s1
InChIKeyBFJLFGJUWHQLTR-FAIXQHPJSA-N
MW803.96 g/mol
LogP6.55
Rot. Bonds18

About benzyl N-[(2S)-1-oxo-1-[3-[4-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenoxy]propylamino]-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate

benzyl N-[(2S)-1-oxo-1-[3-[4-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenoxy]propylamino]-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate (PubChem CID 18652637) has the molecular formula C46H53N5O8 and a molecular weight of 803.96 g/mol. Its IUPAC name is benzyl N-[(2S)-1-oxo-1-[3-[4-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenoxy]propylamino]-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-oxo-1-[3-[4-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenoxy]propylamino]-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
PubChem CID18652637
Molecular FormulaC46H53N5O8
Molecular Weight803.96 g/mol
Exact Mass803.39
IUPAC Namebenzyl N-[(2S)-1-oxo-1-[3-[4-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenoxy]propylamino]-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
SMILESO=C(NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCCCOc1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1)OCc1ccccc1
InChIInChI=1S/C46H53N5O8/c52-42-24-21-36-16-7-8-18-41(36)51(42)38-25-29-50(30-26-38)44(54)37-19-22-39(23-20-37)57-31-11-28-47-43(53)40(49-46(56)59-33-35-14-5-2-6-15-35)17-9-10-27-48-45(55)58-32-34-12-3-1-4-13-34/h1-8,12-16,18-20,22-23,38,40H,9-11,17,21,24-33H2,(H,47,53)(H,48,55)(H,49,56)/t40-/m0/s1
InChIKeyBFJLFGJUWHQLTR-FAIXQHPJSA-N
XLogP6.55
TPSA155.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.96
LogP ≤ 56.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze benzyl N-[(2S)-1-oxo-1-[3-[4-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenoxy]propylamino]-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate with MolForge

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Related Compounds

benzyl (2R)-2-[3-[4-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenoxy]propylcarbamoyl]pyrrolidine-1-carboxylate
CID 70105782
N-[2-[4-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenoxy]ethyl]acetamide
CID 14969551
1-[1-[4-[8-(diethylamino)-7-hydroxyoctoxy]benzoyl]piperidin-4-yl]-3,4-dihydroquinolin-2-one
CID 19031021
benzyl N-[(2S)-1-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 166915980
benzyl N-[1-[[1-(2-aminoethylamino)-6-[2,6-bis(phenylmethoxycarbonylamino)hexanoylamino]-1-oxohexan-2-yl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 141217073
benzyl N-[[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]methyl]carbamate
CID 10460790
benzyl N-[(2S)-1-hydrazinyl-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 92526851
methyl (2S)-2-[[(2S)-2-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 129176054
benzyl N-[1-oxo-1-(2-phenoxyethylamino)-3-phenylpropan-2-yl]carbamate
CID 2973242
(2,5-dioxopyrrolidin-1-yl) (2R)-2,5-bis(phenylmethoxycarbonylamino)pentanoate
CID 129407054
benzyl N-[(2S)-5-amino-1-[2-(4-methylphenoxy)ethylamino]-1,5-dioxopentan-2-yl]carbamate
CID 55936544
benzyl N-[(2S)-1-(4-acetylanilino)-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 70792386

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-oxo-1-[3-[4-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenoxy]propylamino]-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-oxo-1-[3-[4-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenoxy]propylamino]-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate (CID 18652637) is benzyl N-[(2S)-1-oxo-1-[3-[4-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenoxy]propylamino]-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-oxo-1-[3-[4-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenoxy]propylamino]-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-oxo-1-[3-[4-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenoxy]propylamino]-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate is O=C(NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCCCOc1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-oxo-1-[3-[4-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenoxy]propylamino]-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate?
The InChIKey is BFJLFGJUWHQLTR-FAIXQHPJSA-N. The full InChI is InChI=1S/C46H53N5O8/c52-42-24-21-36-16-7-8-18-41(36)51(42)38-25-29-50(30-26-38)44(54)37-19-22-39(23-20-37)57-31-11-28-47-43(53)40(49-46(56)59-33-35-14-5-2-6-15-35)17-9-10-27-48-45(55)58-32-34-12-3-1-4-13-34/h1-8,12-16,18-20,22-23,38,40H,9-11,17,21,24-33H2,(H,47,53)(H,48,55)(H,49,56)/t40-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-oxo-1-[3-[4-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenoxy]propylamino]-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate?
benzyl N-[(2S)-1-oxo-1-[3-[4-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenoxy]propylamino]-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate has a molecular weight of 803.96 g/mol, XLogP of 6.55, 18 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-oxo-1-[3-[4-[4-(2-oxo-3,4-dihydroquinolin-1-yl)piperidine-1-carbonyl]phenoxy]propylamino]-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate is sourced from PubChem (CID 18652637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).