(2S)-N-[2-[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]ethyl]-3-(4-benzoylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanamide

C47H58F3N3O5 — CID 58682584

IUPAC(2S)-N-[2-[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]ethyl]-3-(4-benzoylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanamide
SMILESCC1=C2C[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]2CCC12O[C@@H]1C[C@H](C)CN(CCNC(=O)[C@H](Cc3ccc(C(=O)c4ccccc4)cc3)NC(=O)C(F)(F)F)[C@H]1[C@H]2C
InChIInChI=1S/C47H58F3N3O5/c1-27-22-40-41(29(3)46(58-40)19-17-35-36-15-14-33-24-34(54)16-18-45(33,4)38(36)25-37(35)28(46)2)53(26-27)21-20-51-43(56)39(52-44(57)47(48,49)50)23-30-10-12-32(13-11-30)42(55)31-8-6-5-7-9-31/h5-14,27,29,34-36,38-41,54H,15-26H2,1-4H3,(H,51,56)(H,52,57)/t27-,29+,34-,35-,36-,38-,39-,40+,41-,45-,46?/m0/s1
InChIKeyKUYXEYFEWQXHFM-YPLLJQNDSA-N
MW801.99 g/mol
LogP7.35
Rot. Bonds9

About (2S)-N-[2-[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]ethyl]-3-(4-benzoylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanamide

(2S)-N-[2-[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]ethyl]-3-(4-benzoylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanamide (PubChem CID 58682584) has the molecular formula C47H58F3N3O5 and a molecular weight of 801.99 g/mol. Its IUPAC name is (2S)-N-[2-[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]ethyl]-3-(4-benzoylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanamide.

Molecular Properties

Compound Name(2S)-N-[2-[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]ethyl]-3-(4-benzoylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanamide
PubChem CID58682584
Molecular FormulaC47H58F3N3O5
Molecular Weight801.99 g/mol
Exact Mass801.43
IUPAC Name(2S)-N-[2-[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]ethyl]-3-(4-benzoylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanamide
SMILESCC1=C2C[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]2CCC12O[C@@H]1C[C@H](C)CN(CCNC(=O)[C@H](Cc3ccc(C(=O)c4ccccc4)cc3)NC(=O)C(F)(F)F)[C@H]1[C@H]2C
InChIInChI=1S/C47H58F3N3O5/c1-27-22-40-41(29(3)46(58-40)19-17-35-36-15-14-33-24-34(54)16-18-45(33,4)38(36)25-37(35)28(46)2)53(26-27)21-20-51-43(56)39(52-44(57)47(48,49)50)23-30-10-12-32(13-11-30)42(55)31-8-6-5-7-9-31/h5-14,27,29,34-36,38-41,54H,15-26H2,1-4H3,(H,51,56)(H,52,57)/t27-,29+,34-,35-,36-,38-,39-,40+,41-,45-,46?/m0/s1
InChIKeyKUYXEYFEWQXHFM-YPLLJQNDSA-N
XLogP7.35
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.99
LogP ≤ 57.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-N-[2-[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]ethyl]-3-(4-benzoylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]ethyl]-3-(4-benzoylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanamide?
The IUPAC name of (2S)-N-[2-[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]ethyl]-3-(4-benzoylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanamide (CID 58682584) is (2S)-N-[2-[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]ethyl]-3-(4-benzoylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanamide.
What is the SMILES notation for (2S)-N-[2-[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]ethyl]-3-(4-benzoylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanamide?
The canonical SMILES for (2S)-N-[2-[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]ethyl]-3-(4-benzoylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanamide is CC1=C2C[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]2CCC12O[C@@H]1C[C@H](C)CN(CCNC(=O)[C@H](Cc3ccc(C(=O)c4ccccc4)cc3)NC(=O)C(F)(F)F)[C@H]1[C@H]2C.
What is the InChIKey of (2S)-N-[2-[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]ethyl]-3-(4-benzoylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanamide?
The InChIKey is KUYXEYFEWQXHFM-YPLLJQNDSA-N. The full InChI is InChI=1S/C47H58F3N3O5/c1-27-22-40-41(29(3)46(58-40)19-17-35-36-15-14-33-24-34(54)16-18-45(33,4)38(36)25-37(35)28(46)2)53(26-27)21-20-51-43(56)39(52-44(57)47(48,49)50)23-30-10-12-32(13-11-30)42(55)31-8-6-5-7-9-31/h5-14,27,29,34-36,38-41,54H,15-26H2,1-4H3,(H,51,56)(H,52,57)/t27-,29+,34-,35-,36-,38-,39-,40+,41-,45-,46?/m0/s1.
What are the key properties of (2S)-N-[2-[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]ethyl]-3-(4-benzoylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanamide?
(2S)-N-[2-[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]ethyl]-3-(4-benzoylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanamide has a molecular weight of 801.99 g/mol, XLogP of 7.35, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]ethyl]-3-(4-benzoylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanamide is sourced from PubChem (CID 58682584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).