(2S,3R)-2-amino-3-(4-chlorophenyl)-N-[4-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-5-fluoro-3-pyridinyl]-4-ethylhexanamide

C28H39ClFN5O3S — CID 118373775

IUPAC(2S,3R)-2-amino-3-(4-chlorophenyl)-N-[4-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-5-fluoro-3-pyridinyl]-4-ethylhexanamide
SMILESCCC(CC)[C@H](c1ccc(Cl)cc1)[C@H](N)C(=O)Nc1cncc(F)c1CC[C@H]1CN[C@@H]2CCCS(=O)(=O)N1C2
InChIInChI=1S/C28H39ClFN5O3S/c1-3-18(4-2)26(19-7-9-20(29)10-8-19)27(31)28(36)34-25-16-32-15-24(30)23(25)12-11-22-14-33-21-6-5-13-39(37,38)35(22)17-21/h7-10,15-16,18,21-22,26-27,33H,3-6,11-14,17,31H2,1-2H3,(H,34,36)/t21-,22+,26-,27+/m1/s1
InChIKeyJCEHTNRCHVBPMP-IMIIGWPFSA-N
MW580.17 g/mol
LogP4.06
Rot. Bonds10

About (2S,3R)-2-amino-3-(4-chlorophenyl)-N-[4-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-5-fluoro-3-pyridinyl]-4-ethylhexanamide

(2S,3R)-2-amino-3-(4-chlorophenyl)-N-[4-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-5-fluoro-3-pyridinyl]-4-ethylhexanamide (PubChem CID 118373775) has the molecular formula C28H39ClFN5O3S and a molecular weight of 580.17 g/mol. Its IUPAC name is (2S,3R)-2-amino-3-(4-chlorophenyl)-N-[4-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-5-fluoro-3-pyridinyl]-4-ethylhexanamide.

Molecular Properties

Compound Name(2S,3R)-2-amino-3-(4-chlorophenyl)-N-[4-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-5-fluoro-3-pyridinyl]-4-ethylhexanamide
PubChem CID118373775
Molecular FormulaC28H39ClFN5O3S
Molecular Weight580.17 g/mol
Exact Mass579.24
IUPAC Name(2S,3R)-2-amino-3-(4-chlorophenyl)-N-[4-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-5-fluoro-3-pyridinyl]-4-ethylhexanamide
SMILESCCC(CC)[C@H](c1ccc(Cl)cc1)[C@H](N)C(=O)Nc1cncc(F)c1CC[C@H]1CN[C@@H]2CCCS(=O)(=O)N1C2
InChIInChI=1S/C28H39ClFN5O3S/c1-3-18(4-2)26(19-7-9-20(29)10-8-19)27(31)28(36)34-25-16-32-15-24(30)23(25)12-11-22-14-33-21-6-5-13-39(37,38)35(22)17-21/h7-10,15-16,18,21-22,26-27,33H,3-6,11-14,17,31H2,1-2H3,(H,34,36)/t21-,22+,26-,27+/m1/s1
InChIKeyJCEHTNRCHVBPMP-IMIIGWPFSA-N
XLogP4.06
TPSA117.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.17
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S,3R)-2-amino-3-(4-chlorophenyl)-N-[4-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-5-fluoro-3-pyridinyl]-4-ethylhexanamide with MolForge

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Launch Full Analysis

Related Compounds

2-amino-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)-N-[4-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-5-fluoro-3-pyridinyl]propanamide
CID 138540881
2-amino-3-(4-chlorophenyl)-N-[4-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(oxan-4-yl)propanamide
CID 138541259
2-amino-3-(4-chlorophenyl)-N-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluorophenyl]-3-(6-methoxy-3-pyridinyl)propanamide
CID 138540873
(2S,3S)-2-amino-3-(4-chlorophenyl)-N-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluorophenyl]-3-(6-methoxy-3-pyridinyl)propanamide
CID 126681084
2-amino-3-(4-chlorophenyl)-N-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]propanamide
CID 138541076
(2S,3R)-2-amino-3-(4-chlorophenyl)-N-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-3-[2-(trifluoromethyl)-1,3-thiazol-4-yl]propanamide
CID 126664340
2-amino-N-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3,4-difluorophenyl]-3-(4-fluorophenyl)-3-(4-methoxycyclohexyl)propanamide
CID 123280529
2-amino-3-(4-cyclopropylphenyl)-N-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluorophenyl]-3-(4-fluorophenyl)propanamide
CID 138540878
(2S,3R)-2-amino-3-(4-chlorophenyl)-N-[2-[2-[(6R,9S)-2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-3-(4-ethoxycyclohexyl)propanamide
CID 126664395
(2S,3R)-2-amino-3-(4-chlorophenyl)-N-[2-[3-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]propyl]-3-fluorophenyl]-3-(4-hydroxycyclohexyl)propanamide
CID 138547011
2-amino-N-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-3-(4-fluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propanamide
CID 138541309
methyl (3S)-3-[(S)-(4-chlorophenyl)-(6-methoxy-3-pyridinyl)methyl]-4-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluoroanilino]-4-oxobutanoate
CID 147630186

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-amino-3-(4-chlorophenyl)-N-[4-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-5-fluoro-3-pyridinyl]-4-ethylhexanamide?
The IUPAC name of (2S,3R)-2-amino-3-(4-chlorophenyl)-N-[4-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-5-fluoro-3-pyridinyl]-4-ethylhexanamide (CID 118373775) is (2S,3R)-2-amino-3-(4-chlorophenyl)-N-[4-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-5-fluoro-3-pyridinyl]-4-ethylhexanamide.
What is the SMILES notation for (2S,3R)-2-amino-3-(4-chlorophenyl)-N-[4-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-5-fluoro-3-pyridinyl]-4-ethylhexanamide?
The canonical SMILES for (2S,3R)-2-amino-3-(4-chlorophenyl)-N-[4-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-5-fluoro-3-pyridinyl]-4-ethylhexanamide is CCC(CC)[C@H](c1ccc(Cl)cc1)[C@H](N)C(=O)Nc1cncc(F)c1CC[C@H]1CN[C@@H]2CCCS(=O)(=O)N1C2.
What is the InChIKey of (2S,3R)-2-amino-3-(4-chlorophenyl)-N-[4-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-5-fluoro-3-pyridinyl]-4-ethylhexanamide?
The InChIKey is JCEHTNRCHVBPMP-IMIIGWPFSA-N. The full InChI is InChI=1S/C28H39ClFN5O3S/c1-3-18(4-2)26(19-7-9-20(29)10-8-19)27(31)28(36)34-25-16-32-15-24(30)23(25)12-11-22-14-33-21-6-5-13-39(37,38)35(22)17-21/h7-10,15-16,18,21-22,26-27,33H,3-6,11-14,17,31H2,1-2H3,(H,34,36)/t21-,22+,26-,27+/m1/s1.
What are the key properties of (2S,3R)-2-amino-3-(4-chlorophenyl)-N-[4-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-5-fluoro-3-pyridinyl]-4-ethylhexanamide?
(2S,3R)-2-amino-3-(4-chlorophenyl)-N-[4-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-5-fluoro-3-pyridinyl]-4-ethylhexanamide has a molecular weight of 580.17 g/mol, XLogP of 4.06, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-amino-3-(4-chlorophenyl)-N-[4-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-5-fluoro-3-pyridinyl]-4-ethylhexanamide is sourced from PubChem (CID 118373775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).