(4S)-2-tert-butyl-4-(cyclooctylamino)-5-oxo-5-[2-[2-[1-(prop-2-enoxyamino)isoquinolin-6-yl]oxyethyl]piperidin-1-yl]pentanoic acid

C36H54N4O5 — CID 20794976

IUPAC(4S)-2-tert-butyl-4-(cyclooctylamino)-5-oxo-5-[2-[2-[1-(prop-2-enoxyamino)isoquinolin-6-yl]oxyethyl]piperidin-1-yl]pentanoic acid
SMILESC=CCONc1nccc2cc(OCCC3CCCCN3C(=O)[C@H](CC(C(=O)O)C(C)(C)C)NC3CCCCCCC3)ccc12
InChIInChI=1S/C36H54N4O5/c1-5-22-45-39-33-30-17-16-29(24-26(30)18-20-37-33)44-23-19-28-15-11-12-21-40(28)34(41)32(25-31(35(42)43)36(2,3)4)38-27-13-9-7-6-8-10-14-27/h5,16-18,20,24,27-28,31-32,38H,1,6-15,19,21-23,25H2,2-4H3,(H,37,39)(H,42,43)/t28?,31?,32-/m0/s1
InChIKeyWIIMIGXXDBCXGK-NEQSDMGFSA-N
MW622.85 g/mol
LogP7.12
Rot. Bonds14

About (4S)-2-tert-butyl-4-(cyclooctylamino)-5-oxo-5-[2-[2-[1-(prop-2-enoxyamino)isoquinolin-6-yl]oxyethyl]piperidin-1-yl]pentanoic acid

(4S)-2-tert-butyl-4-(cyclooctylamino)-5-oxo-5-[2-[2-[1-(prop-2-enoxyamino)isoquinolin-6-yl]oxyethyl]piperidin-1-yl]pentanoic acid (PubChem CID 20794976) has the molecular formula C36H54N4O5 and a molecular weight of 622.85 g/mol. Its IUPAC name is (4S)-2-tert-butyl-4-(cyclooctylamino)-5-oxo-5-[2-[2-[1-(prop-2-enoxyamino)isoquinolin-6-yl]oxyethyl]piperidin-1-yl]pentanoic acid.

Molecular Properties

Compound Name(4S)-2-tert-butyl-4-(cyclooctylamino)-5-oxo-5-[2-[2-[1-(prop-2-enoxyamino)isoquinolin-6-yl]oxyethyl]piperidin-1-yl]pentanoic acid
PubChem CID20794976
Molecular FormulaC36H54N4O5
Molecular Weight622.85 g/mol
Exact Mass622.41
IUPAC Name(4S)-2-tert-butyl-4-(cyclooctylamino)-5-oxo-5-[2-[2-[1-(prop-2-enoxyamino)isoquinolin-6-yl]oxyethyl]piperidin-1-yl]pentanoic acid
SMILESC=CCONc1nccc2cc(OCCC3CCCCN3C(=O)[C@H](CC(C(=O)O)C(C)(C)C)NC3CCCCCCC3)ccc12
InChIInChI=1S/C36H54N4O5/c1-5-22-45-39-33-30-17-16-29(24-26(30)18-20-37-33)44-23-19-28-15-11-12-21-40(28)34(41)32(25-31(35(42)43)36(2,3)4)38-27-13-9-7-6-8-10-14-27/h5,16-18,20,24,27-28,31-32,38H,1,6-15,19,21-23,25H2,2-4H3,(H,37,39)(H,42,43)/t28?,31?,32-/m0/s1
InChIKeyWIIMIGXXDBCXGK-NEQSDMGFSA-N
XLogP7.12
TPSA113.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.85
LogP ≤ 57.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-2-[2-[1-(prop-2-enoxycarbonylamino)isoquinolin-6-yl]oxyethyl]piperidine-1-carboxylate
CID 20794986
propyl 2-[[(2S)-1-[(2S)-2-[2-(1-aminoisoquinolin-6-yl)oxyethyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-cyclohexylamino]acetate
CID 20794984
prop-2-enyl N-[6-[3-(cyclohexylamino)propoxy]isoquinolin-1-yl]carbamate
CID 141028210
benzyl (3S)-4-[2-[2-(4-cyanophenoxy)ethyl]piperidin-1-yl]-4-oxo-3-(piperidin-4-ylamino)butanoate
CID 139809403
tert-butyl (2R)-2-[2-(2-chloropyrimidin-4-yl)oxyethyl]piperidine-1-carboxylate
CID 97173304
tert-butyl 2-[2-[3-(cyclopropylamino)quinoxalin-2-yl]oxyethyl]piperidine-1-carboxylate
CID 71631632
tert-butyl (2R)-2-[2-(4-chloropyrimidin-2-yl)oxyethyl]piperidine-1-carboxylate
CID 97173318
tert-butyl (2R)-2-[2-[3-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboxylate
CID 86327071
N-cyclopentyl-6-methoxyisoquinolin-1-amine
CID 106537185
1-[2-[2-[3-[[methyl(quinolin-8-ylmethyl)amino]methyl]phenoxy]ethyl]piperidin-1-yl]pent-4-en-1-one
CID 45191112
tert-butyl (2R)-2-[2-[(2-bromo-4-pyridinyl)methoxy]ethyl]piperidine-1-carboxylate
CID 97173376
1-[2-(2-cyclohexylethyl)piperidin-1-yl]-2-(6-methoxynaphthalen-2-yl)propan-1-one
CID 21431522

Frequently Asked Questions

What is the IUPAC name of (4S)-2-tert-butyl-4-(cyclooctylamino)-5-oxo-5-[2-[2-[1-(prop-2-enoxyamino)isoquinolin-6-yl]oxyethyl]piperidin-1-yl]pentanoic acid?
The IUPAC name of (4S)-2-tert-butyl-4-(cyclooctylamino)-5-oxo-5-[2-[2-[1-(prop-2-enoxyamino)isoquinolin-6-yl]oxyethyl]piperidin-1-yl]pentanoic acid (CID 20794976) is (4S)-2-tert-butyl-4-(cyclooctylamino)-5-oxo-5-[2-[2-[1-(prop-2-enoxyamino)isoquinolin-6-yl]oxyethyl]piperidin-1-yl]pentanoic acid.
What is the SMILES notation for (4S)-2-tert-butyl-4-(cyclooctylamino)-5-oxo-5-[2-[2-[1-(prop-2-enoxyamino)isoquinolin-6-yl]oxyethyl]piperidin-1-yl]pentanoic acid?
The canonical SMILES for (4S)-2-tert-butyl-4-(cyclooctylamino)-5-oxo-5-[2-[2-[1-(prop-2-enoxyamino)isoquinolin-6-yl]oxyethyl]piperidin-1-yl]pentanoic acid is C=CCONc1nccc2cc(OCCC3CCCCN3C(=O)[C@H](CC(C(=O)O)C(C)(C)C)NC3CCCCCCC3)ccc12.
What is the InChIKey of (4S)-2-tert-butyl-4-(cyclooctylamino)-5-oxo-5-[2-[2-[1-(prop-2-enoxyamino)isoquinolin-6-yl]oxyethyl]piperidin-1-yl]pentanoic acid?
The InChIKey is WIIMIGXXDBCXGK-NEQSDMGFSA-N. The full InChI is InChI=1S/C36H54N4O5/c1-5-22-45-39-33-30-17-16-29(24-26(30)18-20-37-33)44-23-19-28-15-11-12-21-40(28)34(41)32(25-31(35(42)43)36(2,3)4)38-27-13-9-7-6-8-10-14-27/h5,16-18,20,24,27-28,31-32,38H,1,6-15,19,21-23,25H2,2-4H3,(H,37,39)(H,42,43)/t28?,31?,32-/m0/s1.
What are the key properties of (4S)-2-tert-butyl-4-(cyclooctylamino)-5-oxo-5-[2-[2-[1-(prop-2-enoxyamino)isoquinolin-6-yl]oxyethyl]piperidin-1-yl]pentanoic acid?
(4S)-2-tert-butyl-4-(cyclooctylamino)-5-oxo-5-[2-[2-[1-(prop-2-enoxyamino)isoquinolin-6-yl]oxyethyl]piperidin-1-yl]pentanoic acid has a molecular weight of 622.85 g/mol, XLogP of 7.12, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-tert-butyl-4-(cyclooctylamino)-5-oxo-5-[2-[2-[1-(prop-2-enoxyamino)isoquinolin-6-yl]oxyethyl]piperidin-1-yl]pentanoic acid is sourced from PubChem (CID 20794976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).