6-[4-[(2S)-2-(aminomethyl)piperidine-1-carbonyl]-2-methoxy-5-(prop-2-enoxycarbonylamino)phenoxy]hexanoic acid

C24H35N3O7 — CID 145400077

IUPAC6-[4-[(2S)-2-(aminomethyl)piperidine-1-carbonyl]-2-methoxy-5-(prop-2-enoxycarbonylamino)phenoxy]hexanoic acid
SMILESC=CCOC(=O)Nc1cc(OCCCCCC(=O)O)c(OC)cc1C(=O)N1CCCC[C@H]1CN
InChIInChI=1S/C24H35N3O7/c1-3-12-34-24(31)26-19-15-21(33-13-8-4-5-10-22(28)29)20(32-2)14-18(19)23(30)27-11-7-6-9-17(27)16-25/h3,14-15,17H,1,4-13,16,25H2,2H3,(H,26,31)(H,28,29)/t17-/m0/s1
InChIKeyWVBVDEDGTDDYEE-KRWDZBQOSA-N
MW477.56 g/mol
LogP3.41
Rot. Bonds13

About 6-[4-[(2S)-2-(aminomethyl)piperidine-1-carbonyl]-2-methoxy-5-(prop-2-enoxycarbonylamino)phenoxy]hexanoic acid

6-[4-[(2S)-2-(aminomethyl)piperidine-1-carbonyl]-2-methoxy-5-(prop-2-enoxycarbonylamino)phenoxy]hexanoic acid (PubChem CID 145400077) has the molecular formula C24H35N3O7 and a molecular weight of 477.56 g/mol. Its IUPAC name is 6-[4-[(2S)-2-(aminomethyl)piperidine-1-carbonyl]-2-methoxy-5-(prop-2-enoxycarbonylamino)phenoxy]hexanoic acid.

Molecular Properties

Compound Name6-[4-[(2S)-2-(aminomethyl)piperidine-1-carbonyl]-2-methoxy-5-(prop-2-enoxycarbonylamino)phenoxy]hexanoic acid
PubChem CID145400077
Molecular FormulaC24H35N3O7
Molecular Weight477.56 g/mol
Exact Mass477.25
IUPAC Name6-[4-[(2S)-2-(aminomethyl)piperidine-1-carbonyl]-2-methoxy-5-(prop-2-enoxycarbonylamino)phenoxy]hexanoic acid
SMILESC=CCOC(=O)Nc1cc(OCCCCCC(=O)O)c(OC)cc1C(=O)N1CCCC[C@H]1CN
InChIInChI=1S/C24H35N3O7/c1-3-12-34-24(31)26-19-15-21(33-13-8-4-5-10-22(28)29)20(32-2)14-18(19)23(30)27-11-7-6-9-17(27)16-25/h3,14-15,17H,1,4-13,16,25H2,2H3,(H,26,31)(H,28,29)/t17-/m0/s1
InChIKeyWVBVDEDGTDDYEE-KRWDZBQOSA-N
XLogP3.41
TPSA140.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 53.41
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'}

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Related Compounds

methyl 4-[4-[(2S)-2-(1-hydroxyethenyl)pyrrolidine-1-carbonyl]-2-methoxy-5-(prop-2-enoxycarbonylamino)phenoxy]butanoate
CID 145325720
methyl 4-[5-(ethoxycarbonylamino)-4-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-2-methoxyphenoxy]butanoate
CID 156578587
prop-2-enyl N-[5-hydroxy-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate
CID 11002603
4-(5-bromopentoxy)-5-methoxy-2-(prop-2-enoxycarbonylamino)benzoic acid
CID 131977445
[2-[(2R)-2-(acetyloxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-5-[5-[4-[(2R)-2-(acetyloxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-(prop-2-enoxycarbonylamino)phenoxy]pentoxy]-4-methoxyphenyl]carbamic acid
CID 122639531
2-[dihydroxy(phenyl)-λ4-sulfanyl]ethyl N-[5-[5-[5-[2-[dihydroxy(phenyl)-λ4-sulfanyl]ethoxycarbonylamino]-4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate
CID 58757587
prop-2-enyl N-[2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-5-[3-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methoxy-5-[[4-[[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]phenoxy]propoxy]-4-methoxyphenyl]carbamate
CID 153483120
[(2R)-1-[4-[5-[4-[(2R)-2-(acetyloxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-(phenylmethoxycarbonylamino)phenoxy]pentoxy]-5-methoxy-2-(prop-2-enoxycarbonylamino)benzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate
CID 175911670
prop-2-enyl N-[5-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-[5-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-5-methoxy-2-(prop-2-enoxycarbonylamino)phenyl]pentylperoxy]-4-methoxyphenyl]carbamate
CID 87754899
tert-butyl N-[5-[5-[5-amino-4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate
CID 174990103
prop-2-enyl N-[5-[5-[5-amino-4-[(2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate
CID 174088707
5-[5-amino-4-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-2-methoxyphenoxy]pentan-2-one;4-hydroxy-3-methoxybenzaldehyde;5-[4-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]pentan-2-one;5-methoxy-2-nitro-4-(4-oxopentoxy)benzaldehyde;5-methoxy-2-nitro-4-(4-oxopentoxy)benzoic acid;3-methoxy-4-(4-oxopentoxy)benzaldehyde;prop-2-enyl N-[2-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-4-methoxy-5-(4-oxopentoxy)phenyl]carbamate
CID 157108829

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(2S)-2-(aminomethyl)piperidine-1-carbonyl]-2-methoxy-5-(prop-2-enoxycarbonylamino)phenoxy]hexanoic acid?
The IUPAC name of 6-[4-[(2S)-2-(aminomethyl)piperidine-1-carbonyl]-2-methoxy-5-(prop-2-enoxycarbonylamino)phenoxy]hexanoic acid (CID 145400077) is 6-[4-[(2S)-2-(aminomethyl)piperidine-1-carbonyl]-2-methoxy-5-(prop-2-enoxycarbonylamino)phenoxy]hexanoic acid.
What is the SMILES notation for 6-[4-[(2S)-2-(aminomethyl)piperidine-1-carbonyl]-2-methoxy-5-(prop-2-enoxycarbonylamino)phenoxy]hexanoic acid?
The canonical SMILES for 6-[4-[(2S)-2-(aminomethyl)piperidine-1-carbonyl]-2-methoxy-5-(prop-2-enoxycarbonylamino)phenoxy]hexanoic acid is C=CCOC(=O)Nc1cc(OCCCCCC(=O)O)c(OC)cc1C(=O)N1CCCC[C@H]1CN.
What is the InChIKey of 6-[4-[(2S)-2-(aminomethyl)piperidine-1-carbonyl]-2-methoxy-5-(prop-2-enoxycarbonylamino)phenoxy]hexanoic acid?
The InChIKey is WVBVDEDGTDDYEE-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H35N3O7/c1-3-12-34-24(31)26-19-15-21(33-13-8-4-5-10-22(28)29)20(32-2)14-18(19)23(30)27-11-7-6-9-17(27)16-25/h3,14-15,17H,1,4-13,16,25H2,2H3,(H,26,31)(H,28,29)/t17-/m0/s1.
What are the key properties of 6-[4-[(2S)-2-(aminomethyl)piperidine-1-carbonyl]-2-methoxy-5-(prop-2-enoxycarbonylamino)phenoxy]hexanoic acid?
6-[4-[(2S)-2-(aminomethyl)piperidine-1-carbonyl]-2-methoxy-5-(prop-2-enoxycarbonylamino)phenoxy]hexanoic acid has a molecular weight of 477.56 g/mol, XLogP of 3.41, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(2S)-2-(aminomethyl)piperidine-1-carbonyl]-2-methoxy-5-(prop-2-enoxycarbonylamino)phenoxy]hexanoic acid is sourced from PubChem (CID 145400077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).