(2S)-2-amino-5-[(3R)-3-[1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidin-1-yl]-5-oxopentanoic acid

C30H40FN3O6 — CID 59620428

IUPAC(2S)-2-amino-5-[(3R)-3-[1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidin-1-yl]-5-oxopentanoic acid
SMILESCCc1cccc(-c2c(F)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)CC[C@H](N)C(=O)O)C2)c1
InChIInChI=1S/C30H40FN3O6/c1-3-20-8-4-9-21(18-20)27-23(11-5-12-24(27)31)30(39,15-7-16-33-29(38)40-2)22-10-6-17-34(19-22)26(35)14-13-25(32)28(36)37/h4-5,8-9,11-12,18,22,25,39H,3,6-7,10,13-17,19,32H2,1-2H3,(H,33,38)(H,36,37)/t22-,25+,30?/m1/s1
InChIKeyUFXGOSJSEDBXGF-LLNJOTLQSA-N
MW557.66 g/mol
LogP3.81
Rot. Bonds12

About (2S)-2-amino-5-[(3R)-3-[1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidin-1-yl]-5-oxopentanoic acid

(2S)-2-amino-5-[(3R)-3-[1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidin-1-yl]-5-oxopentanoic acid (PubChem CID 59620428) has the molecular formula C30H40FN3O6 and a molecular weight of 557.66 g/mol. Its IUPAC name is (2S)-2-amino-5-[(3R)-3-[1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidin-1-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-[(3R)-3-[1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidin-1-yl]-5-oxopentanoic acid
PubChem CID59620428
Molecular FormulaC30H40FN3O6
Molecular Weight557.66 g/mol
Exact Mass557.29
IUPAC Name(2S)-2-amino-5-[(3R)-3-[1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidin-1-yl]-5-oxopentanoic acid
SMILESCCc1cccc(-c2c(F)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)CC[C@H](N)C(=O)O)C2)c1
InChIInChI=1S/C30H40FN3O6/c1-3-20-8-4-9-21(18-20)27-23(11-5-12-24(27)31)30(39,15-7-16-33-29(38)40-2)22-10-6-17-34(19-22)26(35)14-13-25(32)28(36)37/h4-5,8-9,11-12,18,22,25,39H,3,6-7,10,13-17,19,32H2,1-2H3,(H,33,38)(H,36,37)/t22-,25+,30?/m1/s1
InChIKeyUFXGOSJSEDBXGF-LLNJOTLQSA-N
XLogP3.81
TPSA142.19 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.66
LogP ≤ 53.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl [4-[(3R)-1-(4-aminobutanoyl)-3-piperidinyl]-4-(3'-ethyl-6-fluoro-2-biphenylyl)-4-hydroxybutyl]carbamate
CID 59620422
methyl N-[4-[(3R)-1-[(1R,3S)-3-aminocyclopentanecarbonyl]piperidin-3-yl]-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxybutyl]carbamate
CID 68412618
methyl N-[2-[(R)-[(3R)-1-[(1S,3R,4S)-3-amino-4-hydroxycyclopentanecarbonyl]piperidin-3-yl]-[3-fluoro-2-(3-methylphenyl)phenyl]methoxy]ethyl]carbamate
CID 56659183
methyl N-[(4S)-4-[(3R)-1-[(1S,3R,4S)-3-amino-4-hydroxycyclopentanecarbonyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]carbamate
CID 56659184
[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(3R)-3-[(1S)-1-[4-fluoro-2-(3-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone
CID 56666142
[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(3R)-3-[(1S)-1-[3-fluoro-2-(3-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone
CID 56676375
N-[(4S)-4-[(3R)-1-[(1S,3R,4S)-3-amino-4-hydroxycyclopentanecarbonyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]acetamide
CID 56676376
methyl N-[4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-(2-morpholin-2-ylacetyl)piperidin-3-yl]butyl]carbamate
CID 59563537
methyl (4-(3'-ethyl-6-fluoro-2-biphenylyl)-4-hydroxy-4-{(3R)-1-[4-(methylamino)butanoyl]-3-piperidinyl}butyl)carbamate
CID 59620419
methyl [4-((3R)-1-{[(2-aminoethyl)amino]carbonyl}-3-piperidinyl)-4-(3'-ethyl-6-fluoro-2-biphenylyl)-4-hydroxybutyl]carbamate
CID 59620426
methyl [4-(3'-ethyl-6-fluoro-2-biphenylyl)-4-hydroxy-4-((3R)-1-{4-[(2-hydroxyethyl)amino]butanoyl}-3-piperidinyl)butyl]carbamate
CID 59620457
methyl N-[4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-[3-hydroxy-4-(methylamino)butanoyl]piperidin-3-yl]butyl]carbamate
CID 59620461

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[(3R)-3-[1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidin-1-yl]-5-oxopentanoic acid?
The IUPAC name of (2S)-2-amino-5-[(3R)-3-[1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidin-1-yl]-5-oxopentanoic acid (CID 59620428) is (2S)-2-amino-5-[(3R)-3-[1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidin-1-yl]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-[(3R)-3-[1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidin-1-yl]-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-amino-5-[(3R)-3-[1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidin-1-yl]-5-oxopentanoic acid is CCc1cccc(-c2c(F)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)CC[C@H](N)C(=O)O)C2)c1.
What is the InChIKey of (2S)-2-amino-5-[(3R)-3-[1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidin-1-yl]-5-oxopentanoic acid?
The InChIKey is UFXGOSJSEDBXGF-LLNJOTLQSA-N. The full InChI is InChI=1S/C30H40FN3O6/c1-3-20-8-4-9-21(18-20)27-23(11-5-12-24(27)31)30(39,15-7-16-33-29(38)40-2)22-10-6-17-34(19-22)26(35)14-13-25(32)28(36)37/h4-5,8-9,11-12,18,22,25,39H,3,6-7,10,13-17,19,32H2,1-2H3,(H,33,38)(H,36,37)/t22-,25+,30?/m1/s1.
What are the key properties of (2S)-2-amino-5-[(3R)-3-[1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidin-1-yl]-5-oxopentanoic acid?
(2S)-2-amino-5-[(3R)-3-[1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidin-1-yl]-5-oxopentanoic acid has a molecular weight of 557.66 g/mol, XLogP of 3.81, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-[(3R)-3-[1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidin-1-yl]-5-oxopentanoic acid is sourced from PubChem (CID 59620428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).