(3S)-3-(4-chlorophenyl)-N-[2-[3-[[3-(ethylamino)-6-hydroxysulfanylhexyl]amino]butyl]-3-fluorophenyl]-5-(oxan-2-yl)pentanamide

C34H51ClFN3O3S — CID 138547152

IUPAC(3S)-3-(4-chlorophenyl)-N-[2-[3-[[3-(ethylamino)-6-hydroxysulfanylhexyl]amino]butyl]-3-fluorophenyl]-5-(oxan-2-yl)pentanamide
SMILESCCNC(CCCSO)CCNC(C)CCc1c(F)cccc1NC(=O)C[C@H](CCC1CCCCO1)c1ccc(Cl)cc1
InChIInChI=1S/C34H51ClFN3O3S/c1-3-37-29(8-7-23-43-41)20-21-38-25(2)12-19-31-32(36)10-6-11-33(31)39-34(40)24-27(26-13-16-28(35)17-14-26)15-18-30-9-4-5-22-42-30/h6,10-11,13-14,16-17,25,27,29-30,37-38,41H,3-5,7-9,12,15,18-24H2,1-2H3,(H,39,40)/t25?,27-,29?,30?/m0/s1
InChIKeyRSKHRDYVPBRTKF-PCXNLJOPSA-N
MW636.32 g/mol
LogP8.21
Rot. Bonds20

About (3S)-3-(4-chlorophenyl)-N-[2-[3-[[3-(ethylamino)-6-hydroxysulfanylhexyl]amino]butyl]-3-fluorophenyl]-5-(oxan-2-yl)pentanamide

(3S)-3-(4-chlorophenyl)-N-[2-[3-[[3-(ethylamino)-6-hydroxysulfanylhexyl]amino]butyl]-3-fluorophenyl]-5-(oxan-2-yl)pentanamide (PubChem CID 138547152) has the molecular formula C34H51ClFN3O3S and a molecular weight of 636.32 g/mol. Its IUPAC name is (3S)-3-(4-chlorophenyl)-N-[2-[3-[[3-(ethylamino)-6-hydroxysulfanylhexyl]amino]butyl]-3-fluorophenyl]-5-(oxan-2-yl)pentanamide.

Molecular Properties

Compound Name(3S)-3-(4-chlorophenyl)-N-[2-[3-[[3-(ethylamino)-6-hydroxysulfanylhexyl]amino]butyl]-3-fluorophenyl]-5-(oxan-2-yl)pentanamide
PubChem CID138547152
Molecular FormulaC34H51ClFN3O3S
Molecular Weight636.32 g/mol
Exact Mass635.33
IUPAC Name(3S)-3-(4-chlorophenyl)-N-[2-[3-[[3-(ethylamino)-6-hydroxysulfanylhexyl]amino]butyl]-3-fluorophenyl]-5-(oxan-2-yl)pentanamide
SMILESCCNC(CCCSO)CCNC(C)CCc1c(F)cccc1NC(=O)C[C@H](CCC1CCCCO1)c1ccc(Cl)cc1
InChIInChI=1S/C34H51ClFN3O3S/c1-3-37-29(8-7-23-43-41)20-21-38-25(2)12-19-31-32(36)10-6-11-33(31)39-34(40)24-27(26-13-16-28(35)17-14-26)15-18-30-9-4-5-22-42-30/h6,10-11,13-14,16-17,25,27,29-30,37-38,41H,3-5,7-9,12,15,18-24H2,1-2H3,(H,39,40)/t25?,27-,29?,30?/m0/s1
InChIKeyRSKHRDYVPBRTKF-PCXNLJOPSA-N
XLogP8.21
TPSA82.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.32
LogP ≤ 58.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(4-chlorophenyl)-N-methyl-6-(oxan-2-yl)hex-1-en-2-amine;ethane
CID 144921263
3-(4-chlorophenyl)-N-[2-[(3S)-3-(cyclopropylsulfonylamino)-4-[[(2R)-2-hydroxypropyl]amino]butyl]-3-fluorophenyl]-3-(oxan-4-yl)propanamide
CID 154927640
1-(4-chlorophenyl)-N-ethyl-3-(oxolan-2-yl)propan-1-amine
CID 65156023
N-ethyl-1-(2-fluorophenyl)-3-(oxan-2-yl)propan-1-amine
CID 115827795
[(2S,3R)-3-(4-chlorophenyl)-1-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-5-(oxan-2-yl)-1-oxopentan-2-yl]carbamic acid
CID 126664315
N'-(2-methylsulfanylphenyl)-N-(oxan-2-ylmethyl)butanediamide
CID 50960888
methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]-[[(2R)-oxan-2-yl]methyl]azanium
CID 9104939
2-(4-chlorophenyl)-5-(oxolan-2-yl)-N-propylpentan-1-amine
CID 79432124
1-(2,6-dimethylphenyl)-N-ethyl-4-(oxolan-2-yl)butan-2-amine
CID 105024443
1-(2,6-difluorophenyl)-N-ethyl-3-(oxolan-2-yl)propan-2-amine
CID 114931834
1-(4-chloro-2-fluorophenyl)-N-ethyl-4-(oxolan-2-yl)butan-2-amine
CID 105055271
N-[2-[3-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]propyl]-3-fluorophenyl]-3-(4-chlorophenyl)-4-(4-fluorophenyl)butanamide
CID 123921807

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-chlorophenyl)-N-[2-[3-[[3-(ethylamino)-6-hydroxysulfanylhexyl]amino]butyl]-3-fluorophenyl]-5-(oxan-2-yl)pentanamide?
The IUPAC name of (3S)-3-(4-chlorophenyl)-N-[2-[3-[[3-(ethylamino)-6-hydroxysulfanylhexyl]amino]butyl]-3-fluorophenyl]-5-(oxan-2-yl)pentanamide (CID 138547152) is (3S)-3-(4-chlorophenyl)-N-[2-[3-[[3-(ethylamino)-6-hydroxysulfanylhexyl]amino]butyl]-3-fluorophenyl]-5-(oxan-2-yl)pentanamide.
What is the SMILES notation for (3S)-3-(4-chlorophenyl)-N-[2-[3-[[3-(ethylamino)-6-hydroxysulfanylhexyl]amino]butyl]-3-fluorophenyl]-5-(oxan-2-yl)pentanamide?
The canonical SMILES for (3S)-3-(4-chlorophenyl)-N-[2-[3-[[3-(ethylamino)-6-hydroxysulfanylhexyl]amino]butyl]-3-fluorophenyl]-5-(oxan-2-yl)pentanamide is CCNC(CCCSO)CCNC(C)CCc1c(F)cccc1NC(=O)C[C@H](CCC1CCCCO1)c1ccc(Cl)cc1.
What is the InChIKey of (3S)-3-(4-chlorophenyl)-N-[2-[3-[[3-(ethylamino)-6-hydroxysulfanylhexyl]amino]butyl]-3-fluorophenyl]-5-(oxan-2-yl)pentanamide?
The InChIKey is RSKHRDYVPBRTKF-PCXNLJOPSA-N. The full InChI is InChI=1S/C34H51ClFN3O3S/c1-3-37-29(8-7-23-43-41)20-21-38-25(2)12-19-31-32(36)10-6-11-33(31)39-34(40)24-27(26-13-16-28(35)17-14-26)15-18-30-9-4-5-22-42-30/h6,10-11,13-14,16-17,25,27,29-30,37-38,41H,3-5,7-9,12,15,18-24H2,1-2H3,(H,39,40)/t25?,27-,29?,30?/m0/s1.
What are the key properties of (3S)-3-(4-chlorophenyl)-N-[2-[3-[[3-(ethylamino)-6-hydroxysulfanylhexyl]amino]butyl]-3-fluorophenyl]-5-(oxan-2-yl)pentanamide?
(3S)-3-(4-chlorophenyl)-N-[2-[3-[[3-(ethylamino)-6-hydroxysulfanylhexyl]amino]butyl]-3-fluorophenyl]-5-(oxan-2-yl)pentanamide has a molecular weight of 636.32 g/mol, XLogP of 8.21, 20 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-chlorophenyl)-N-[2-[3-[[3-(ethylamino)-6-hydroxysulfanylhexyl]amino]butyl]-3-fluorophenyl]-5-(oxan-2-yl)pentanamide is sourced from PubChem (CID 138547152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).