methyl (7S,12R,15S,22S)-12-[(5-fluoro-1-prop-2-enylindol-3-yl)methyl]-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4,11,14-trioxo-6-oxa-3,10-diazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carboxylate

C38H45FN4O8 — CID 160966851

IUPACmethyl (7S,12R,15S,22S)-12-[(5-fluoro-1-prop-2-enylindol-3-yl)methyl]-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4,11,14-trioxo-6-oxa-3,10-diazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carboxylate
SMILESC=CCn1cc(C[C@@H]2CC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc3cccc(c3)CNC(=O)CO[C@H]3CCN(C2=O)[C@@H]3C(=O)OC)c2cc(F)ccc21
InChIInChI=1S/C38H45FN4O8/c1-6-13-42-21-26(28-19-27(39)10-11-30(28)42)17-25-18-31(44)29(41-37(48)51-38(2,3)4)16-23-8-7-9-24(15-23)20-40-33(45)22-50-32-12-14-43(35(25)46)34(32)36(47)49-5/h6-11,15,19,21,25,29,32,34H,1,12-14,16-18,20,22H2,2-5H3,(H,40,45)(H,41,48)/t25-,29+,32+,34+/m1/s1
InChIKeyKLZNMECRPTWCQF-CDTYMJCOSA-N
MW704.80 g/mol
LogP4.01
Rot. Bonds6

About methyl (7S,12R,15S,22S)-12-[(5-fluoro-1-prop-2-enylindol-3-yl)methyl]-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4,11,14-trioxo-6-oxa-3,10-diazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carboxylate

methyl (7S,12R,15S,22S)-12-[(5-fluoro-1-prop-2-enylindol-3-yl)methyl]-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4,11,14-trioxo-6-oxa-3,10-diazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carboxylate (PubChem CID 160966851) has the molecular formula C38H45FN4O8 and a molecular weight of 704.80 g/mol. Its IUPAC name is methyl (7S,12R,15S,22S)-12-[(5-fluoro-1-prop-2-enylindol-3-yl)methyl]-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4,11,14-trioxo-6-oxa-3,10-diazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carboxylate.

Molecular Properties

Compound Namemethyl (7S,12R,15S,22S)-12-[(5-fluoro-1-prop-2-enylindol-3-yl)methyl]-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4,11,14-trioxo-6-oxa-3,10-diazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carboxylate
PubChem CID160966851
Molecular FormulaC38H45FN4O8
Molecular Weight704.80 g/mol
Exact Mass704.32
IUPAC Namemethyl (7S,12R,15S,22S)-12-[(5-fluoro-1-prop-2-enylindol-3-yl)methyl]-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4,11,14-trioxo-6-oxa-3,10-diazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carboxylate
SMILESC=CCn1cc(C[C@@H]2CC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc3cccc(c3)CNC(=O)CO[C@H]3CCN(C2=O)[C@@H]3C(=O)OC)c2cc(F)ccc21
InChIInChI=1S/C38H45FN4O8/c1-6-13-42-21-26(28-19-27(39)10-11-30(28)42)17-25-18-31(44)29(41-37(48)51-38(2,3)4)16-23-8-7-9-24(15-23)20-40-33(45)22-50-32-12-14-43(35(25)46)34(32)36(47)49-5/h6-11,15,19,21,25,29,32,34H,1,12-14,16-18,20,22H2,2-5H3,(H,40,45)(H,41,48)/t25-,29+,32+,34+/m1/s1
InChIKeyKLZNMECRPTWCQF-CDTYMJCOSA-N
XLogP4.01
TPSA145.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500704.80
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl (7S,12R,15S,22S)-12-[(5-fluoro-1-prop-2-enylindol-3-yl)methyl]-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4,11,14-trioxo-6-oxa-3,10-diazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (7S,12R,15S,22S)-15-(9H-fluoren-9-ylmethoxycarbonylamino)-12-[(5-fluoro-1-prop-2-enylindol-3-yl)methyl]-4,11,14-trioxo-6-oxa-3,10-diazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carboxylate
CID 160903837
dilithium;(7S,12R,15S,22S)-12-[(5-fluoro-1-prop-2-enylindol-3-yl)methyl]-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4,11,14-trioxo-6-oxa-3,10-diazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carboxylic acid;methyl (7S,12R,15S,22S)-15-amino-12-[(5-fluoro-1-prop-2-enylindol-3-yl)methyl]-4,11,14-trioxo-6-oxa-3,10-diazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carboxylate;methyl (2S,3R)-2-amino-3-hydroxybutanoate;methyl (7S,12R,15S,22S)-12-[(5-fluoro-1-prop-2-enylindol-3-yl)methyl]-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4,11,14-trioxo-6-oxa-3,10-diazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carboxylate;methyl (2S,3R)-2-[[(7S,12S,15S,22S)-12-[(5-fluoro-1-prop-2-enylindol-3-yl)methyl]-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4,11,14-trioxo-6-oxa-3,10,13-triazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carbonyl]amino]-3-hydroxybutanoate;tungsten;dihydroxide;hydrochloride
CID 160966848
(7S,12R,15S,22S)-15-(9H-fluoren-9-ylmethoxycarbonylamino)-12-[(5-fluoro-1-prop-2-ynylindol-3-yl)methyl]-4,11,14-trioxo-6-oxa-3,10-diazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carboxylic acid
CID 157089766
methyl 2-[(7S,12R,15S,22R)-15-(9H-fluoren-9-ylmethoxycarbonylamino)-12-[(5-fluoro-1H-indol-3-yl)methyl]-4,11,14-trioxo-6-oxa-3,10-diazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-trien-22-yl]acetate
CID 160771257
methyl (2S)-1-[(2S)-3-(5-fluoro-1-prop-2-enylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-2-carboxylate
CID 156528786
tert-butyl 3-[(11S,17S,20S,23S,27S,39S,42R,63R,66R)-47-fluoro-17-[(4-methoxyphenyl)methyl]-11,63-dimethyl-20-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-10,16,19,22,30,40,58,61,64,67,70-undecaoxo-28-oxa-1,15,18,21,24,31,51,65,68-nonazanonacyclo[37.18.11.23,6.124,42.133,37.144,51.011,15.023,27.045,50]triheptaconta-3(73),4,6(72),33,35,37(71),44(69),45(50),46,48-decaen-66-yl]propanoate
CID 159999849
tert-butyl 4-[1-(4-fluorophenyl)-3-(4-methoxycarbonylphenyl)-4-(2-phenylethyl)indol-2-yl]piperidine-1-carboxylate
CID 168755216
tert-butyl N-(7-fluoro-3,4-dihydro-2H-chromen-4-yl)carbamate
CID 144863293
methyl N-[(3R)-2-oxo-1-prop-2-enylpyrrolidin-3-yl]carbamate
CID 78427620
tert-butyl (3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 11290557
7-[[(2S,5S,8S,14S,39S,42S,50E,54S)-34-fluoro-5-[(1R)-1-hydroxyethyl]-8-[(4-methoxyphenyl)methyl]-14-methyl-42-[(2-methylpropan-2-yl)oxycarbonylamino]-3,6,9,15,41,57-hexaoxo-53-oxa-1,4,7,10,16,25,26,27,30,40-decazanonacyclo[37.17.1.119,23.125,28.130,37.144,48.02,54.010,14.031,36]henhexaconta-19(61),20,22,26,28(60),31(36),32,34,37(59),44,46,48(58),50-tridecaen-22-yl]methylamino]-7-oxoheptanoic acid
CID 168721469
2-amino-3-(5-fluoro-1-prop-2-enylindol-3-yl)propanoic acid
CID 156798133

Frequently Asked Questions

What is the IUPAC name of methyl (7S,12R,15S,22S)-12-[(5-fluoro-1-prop-2-enylindol-3-yl)methyl]-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4,11,14-trioxo-6-oxa-3,10-diazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carboxylate?
The IUPAC name of methyl (7S,12R,15S,22S)-12-[(5-fluoro-1-prop-2-enylindol-3-yl)methyl]-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4,11,14-trioxo-6-oxa-3,10-diazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carboxylate (CID 160966851) is methyl (7S,12R,15S,22S)-12-[(5-fluoro-1-prop-2-enylindol-3-yl)methyl]-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4,11,14-trioxo-6-oxa-3,10-diazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carboxylate.
What is the SMILES notation for methyl (7S,12R,15S,22S)-12-[(5-fluoro-1-prop-2-enylindol-3-yl)methyl]-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4,11,14-trioxo-6-oxa-3,10-diazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carboxylate?
The canonical SMILES for methyl (7S,12R,15S,22S)-12-[(5-fluoro-1-prop-2-enylindol-3-yl)methyl]-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4,11,14-trioxo-6-oxa-3,10-diazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carboxylate is C=CCn1cc(C[C@@H]2CC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc3cccc(c3)CNC(=O)CO[C@H]3CCN(C2=O)[C@@H]3C(=O)OC)c2cc(F)ccc21.
What is the InChIKey of methyl (7S,12R,15S,22S)-12-[(5-fluoro-1-prop-2-enylindol-3-yl)methyl]-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4,11,14-trioxo-6-oxa-3,10-diazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carboxylate?
The InChIKey is KLZNMECRPTWCQF-CDTYMJCOSA-N. The full InChI is InChI=1S/C38H45FN4O8/c1-6-13-42-21-26(28-19-27(39)10-11-30(28)42)17-25-18-31(44)29(41-37(48)51-38(2,3)4)16-23-8-7-9-24(15-23)20-40-33(45)22-50-32-12-14-43(35(25)46)34(32)36(47)49-5/h6-11,15,19,21,25,29,32,34H,1,12-14,16-18,20,22H2,2-5H3,(H,40,45)(H,41,48)/t25-,29+,32+,34+/m1/s1.
What are the key properties of methyl (7S,12R,15S,22S)-12-[(5-fluoro-1-prop-2-enylindol-3-yl)methyl]-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4,11,14-trioxo-6-oxa-3,10-diazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carboxylate?
methyl (7S,12R,15S,22S)-12-[(5-fluoro-1-prop-2-enylindol-3-yl)methyl]-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4,11,14-trioxo-6-oxa-3,10-diazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carboxylate has a molecular weight of 704.80 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7S,12R,15S,22S)-12-[(5-fluoro-1-prop-2-enylindol-3-yl)methyl]-15-[(2-methylpropan-2-yl)oxycarbonylamino]-4,11,14-trioxo-6-oxa-3,10-diazatricyclo[15.3.1.17,10]docosa-1(20),17(21),18-triene-22-carboxylate is sourced from PubChem (CID 160966851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).