(2S)-2-[[(E)-3-[4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-yl]prop-2-enyl]amino]propanamide

C30H41F3N4O2 — CID 58928573

IUPAC(2S)-2-[[(E)-3-[4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-yl]prop-2-enyl]amino]propanamide
SMILESC[C@H](NC/C=C/C1(CCN2CC[C@@H]3Cc4[nH]c5ccc(C(F)(F)F)cc5c4[C@H](C)[C@H]3C2)CCOCC1)C(N)=O
InChIInChI=1S/C30H41F3N4O2/c1-19-24-18-37(13-8-29(9-14-39-15-10-29)7-3-11-35-20(2)28(34)38)12-6-21(24)16-26-27(19)23-17-22(30(31,32)33)4-5-25(23)36-26/h3-5,7,17,19-21,24,35-36H,6,8-16,18H2,1-2H3,(H2,34,38)/b7-3+/t19-,20+,21-,24-/m1/s1
InChIKeyWDHYGQOCGIROHF-DGPKEWFMSA-N
MW546.68 g/mol
LogP4.99
Rot. Bonds8

About (2S)-2-[[(E)-3-[4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-yl]prop-2-enyl]amino]propanamide

(2S)-2-[[(E)-3-[4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-yl]prop-2-enyl]amino]propanamide (PubChem CID 58928573) has the molecular formula C30H41F3N4O2 and a molecular weight of 546.68 g/mol. Its IUPAC name is (2S)-2-[[(E)-3-[4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-yl]prop-2-enyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-2-[[(E)-3-[4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-yl]prop-2-enyl]amino]propanamide
PubChem CID58928573
Molecular FormulaC30H41F3N4O2
Molecular Weight546.68 g/mol
Exact Mass546.32
IUPAC Name(2S)-2-[[(E)-3-[4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-yl]prop-2-enyl]amino]propanamide
SMILESC[C@H](NC/C=C/C1(CCN2CC[C@@H]3Cc4[nH]c5ccc(C(F)(F)F)cc5c4[C@H](C)[C@H]3C2)CCOCC1)C(N)=O
InChIInChI=1S/C30H41F3N4O2/c1-19-24-18-37(13-8-29(9-14-39-15-10-29)7-3-11-35-20(2)28(34)38)12-6-21(24)16-26-27(19)23-17-22(30(31,32)33)4-5-25(23)36-26/h3-5,7,17,19-21,24,35-36H,6,8-16,18H2,1-2H3,(H2,34,38)/b7-3+/t19-,20+,21-,24-/m1/s1
InChIKeyWDHYGQOCGIROHF-DGPKEWFMSA-N
XLogP4.99
TPSA83.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.68
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S)-2-[[(E)-3-[4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-yl]prop-2-enyl]amino]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(E)-3-[4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-yl]prop-2-enyl]amino]propanamide?
The IUPAC name of (2S)-2-[[(E)-3-[4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-yl]prop-2-enyl]amino]propanamide (CID 58928573) is (2S)-2-[[(E)-3-[4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-yl]prop-2-enyl]amino]propanamide.
What is the SMILES notation for (2S)-2-[[(E)-3-[4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-yl]prop-2-enyl]amino]propanamide?
The canonical SMILES for (2S)-2-[[(E)-3-[4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-yl]prop-2-enyl]amino]propanamide is C[C@H](NC/C=C/C1(CCN2CC[C@@H]3Cc4[nH]c5ccc(C(F)(F)F)cc5c4[C@H](C)[C@H]3C2)CCOCC1)C(N)=O.
What is the InChIKey of (2S)-2-[[(E)-3-[4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-yl]prop-2-enyl]amino]propanamide?
The InChIKey is WDHYGQOCGIROHF-DGPKEWFMSA-N. The full InChI is InChI=1S/C30H41F3N4O2/c1-19-24-18-37(13-8-29(9-14-39-15-10-29)7-3-11-35-20(2)28(34)38)12-6-21(24)16-26-27(19)23-17-22(30(31,32)33)4-5-25(23)36-26/h3-5,7,17,19-21,24,35-36H,6,8-16,18H2,1-2H3,(H2,34,38)/b7-3+/t19-,20+,21-,24-/m1/s1.
What are the key properties of (2S)-2-[[(E)-3-[4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-yl]prop-2-enyl]amino]propanamide?
(2S)-2-[[(E)-3-[4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-yl]prop-2-enyl]amino]propanamide has a molecular weight of 546.68 g/mol, XLogP of 4.99, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(E)-3-[4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-yl]prop-2-enyl]amino]propanamide is sourced from PubChem (CID 58928573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).