[(4S)-4-[1-[4-(diaminomethylideneamino)butanoyl]piperidin-3-yl]-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxybutyl]carbamic acid

C29H40FN5O4 — CID 68785976

IUPAC[(4S)-4-[1-[4-(diaminomethylideneamino)butanoyl]piperidin-3-yl]-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxybutyl]carbamic acid
SMILESCCc1cccc(-c2c(F)cccc2[C@](O)(CCCNC(=O)O)C2CCCN(C(=O)CCCN=C(N)N)C2)c1
InChIInChI=1S/C29H40FN5O4/c1-2-20-8-3-9-21(18-20)26-23(11-4-12-24(26)30)29(39,14-7-16-34-28(37)38)22-10-6-17-35(19-22)25(36)13-5-15-33-27(31)32/h3-4,8-9,11-12,18,22,34,39H,2,5-7,10,13-17,19H2,1H3,(H,37,38)(H4,31,32,33)/t22?,29-/m0/s1
InChIKeyHFGURUHEXRJLSO-JKDDQTOVSA-N
MW541.67 g/mol
LogP3.58
Rot. Bonds12

About [(4S)-4-[1-[4-(diaminomethylideneamino)butanoyl]piperidin-3-yl]-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxybutyl]carbamic acid

[(4S)-4-[1-[4-(diaminomethylideneamino)butanoyl]piperidin-3-yl]-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxybutyl]carbamic acid (PubChem CID 68785976) has the molecular formula C29H40FN5O4 and a molecular weight of 541.67 g/mol. Its IUPAC name is [(4S)-4-[1-[4-(diaminomethylideneamino)butanoyl]piperidin-3-yl]-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxybutyl]carbamic acid.

Molecular Properties

Compound Name[(4S)-4-[1-[4-(diaminomethylideneamino)butanoyl]piperidin-3-yl]-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxybutyl]carbamic acid
PubChem CID68785976
Molecular FormulaC29H40FN5O4
Molecular Weight541.67 g/mol
Exact Mass541.31
IUPAC Name[(4S)-4-[1-[4-(diaminomethylideneamino)butanoyl]piperidin-3-yl]-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxybutyl]carbamic acid
SMILESCCc1cccc(-c2c(F)cccc2[C@](O)(CCCNC(=O)O)C2CCCN(C(=O)CCCN=C(N)N)C2)c1
InChIInChI=1S/C29H40FN5O4/c1-2-20-8-3-9-21(18-20)26-23(11-4-12-24(26)30)29(39,14-7-16-34-28(37)38)22-10-6-17-35(19-22)25(36)13-5-15-33-27(31)32/h3-4,8-9,11-12,18,22,34,39H,2,5-7,10,13-17,19H2,1H3,(H,37,38)(H4,31,32,33)/t22?,29-/m0/s1
InChIKeyHFGURUHEXRJLSO-JKDDQTOVSA-N
XLogP3.58
TPSA154.27 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.67
LogP ≤ 53.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[(4S)-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-(3-piperidin-2-ylpropanoyl)piperidin-3-yl]butyl]carbamic acid
CID 68762978
[(4S)-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[1-(3-piperidin-2-ylpropanoyl)piperidin-3-yl]butyl]carbamic acid
CID 68762979
[4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-[3-hydroxy-4-(methylamino)butanoyl]piperidin-3-yl]butyl]carbamic acid
CID 68739244
[(4S)-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-[(3R)-1-[2-fluoro-4-(methylaminomethyl)benzoyl]piperidin-3-yl]-4-hydroxybutyl]carbamic acid
CID 68516087
[4-[1-(4-amino-3-hydroxybutanoyl)piperidin-3-yl]-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxybutyl]carbamic acid;2,2,2-trifluoro-N-[4-[3-fluoro-2-(2-fluoro-5-methylphenyl)phenyl]-4-hydroxy-4-[1-[4-(methylamino)butanoyl]piperidin-3-yl]butyl]acetamide
CID 87566216
methyl N-[(4S)-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-[2-[4-(2-hydroxyethyl)piperazin-1-yl]acetyl]piperidin-3-yl]butyl]carbamate
CID 24758365
2-amino-1-[(3R)-3-[(1S)-1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxybutyl]piperidin-1-yl]-2-methylpropan-1-one
CID 173110370
[(4S)-4-[1-[(3R)-4-amino-3-(4-chlorophenyl)butanoyl]piperidin-3-yl]-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxybutyl]carbamic acid
CID 68781924
methyl N-[(4S)-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-(piperidine-2-carbonyl)piperidin-3-yl]butyl]carbamate
CID 24758129
(3R)-3-[4-acetamido-1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxybutyl]piperidine-1-carboxylic acid
CID 68515441
(4R)-4-amino-5-[3-[1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxybutyl]piperidin-1-yl]-5-oxopentanamide
CID 173104754
1-[3-[1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxybutyl]piperidin-1-yl]-2-piperidin-3-ylethanone
CID 173145101

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-[1-[4-(diaminomethylideneamino)butanoyl]piperidin-3-yl]-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxybutyl]carbamic acid?
The IUPAC name of [(4S)-4-[1-[4-(diaminomethylideneamino)butanoyl]piperidin-3-yl]-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxybutyl]carbamic acid (CID 68785976) is [(4S)-4-[1-[4-(diaminomethylideneamino)butanoyl]piperidin-3-yl]-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxybutyl]carbamic acid.
What is the SMILES notation for [(4S)-4-[1-[4-(diaminomethylideneamino)butanoyl]piperidin-3-yl]-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxybutyl]carbamic acid?
The canonical SMILES for [(4S)-4-[1-[4-(diaminomethylideneamino)butanoyl]piperidin-3-yl]-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxybutyl]carbamic acid is CCc1cccc(-c2c(F)cccc2[C@](O)(CCCNC(=O)O)C2CCCN(C(=O)CCCN=C(N)N)C2)c1.
What is the InChIKey of [(4S)-4-[1-[4-(diaminomethylideneamino)butanoyl]piperidin-3-yl]-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxybutyl]carbamic acid?
The InChIKey is HFGURUHEXRJLSO-JKDDQTOVSA-N. The full InChI is InChI=1S/C29H40FN5O4/c1-2-20-8-3-9-21(18-20)26-23(11-4-12-24(26)30)29(39,14-7-16-34-28(37)38)22-10-6-17-35(19-22)25(36)13-5-15-33-27(31)32/h3-4,8-9,11-12,18,22,34,39H,2,5-7,10,13-17,19H2,1H3,(H,37,38)(H4,31,32,33)/t22?,29-/m0/s1.
What are the key properties of [(4S)-4-[1-[4-(diaminomethylideneamino)butanoyl]piperidin-3-yl]-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxybutyl]carbamic acid?
[(4S)-4-[1-[4-(diaminomethylideneamino)butanoyl]piperidin-3-yl]-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxybutyl]carbamic acid has a molecular weight of 541.67 g/mol, XLogP of 3.58, 12 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-[1-[4-(diaminomethylideneamino)butanoyl]piperidin-3-yl]-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxybutyl]carbamic acid is sourced from PubChem (CID 68785976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).