(2S)-N-[(3S,9S,13S,15R,19S,22S)-25-[[(3S,4S,7S,9R,13S,16S,19S)-3-[[(2S)-3-(3,5-difluorophenyl)-2-[(1-methylindol-6-yl)carbamoylamino]propanoyl]amino]-16-[(1S)-1-hydroxyethyl]-4,13,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-9-yl]methyl]-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[(1-methylindol-6-yl)carbamoylamino]-3-phenylpropanamide

C84H102F2N16O17 — CID 137491825

IUPAC(2S)-N-[(3S,9S,13S,15R,19S,22S)-25-[[(3S,4S,7S,9R,13S,16S,19S)-3-[[(2S)-3-(3,5-difluorophenyl)-2-[(1-methylindol-6-yl)carbamoylamino]propanoyl]amino]-16-[(1S)-1-hydroxyethyl]-4,13,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-9-yl]methyl]-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[(1-methylindol-6-yl)carbamoylamino]-3-phenylpropanamide
SMILESC[C@@H]1C[C@H]2C(=O)OC[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)Nc3ccc4ccn(C)c4c3)C(=O)N3CCC[C@H]3C(=O)N3CC(C[C@@H]4C[C@H]5C(=O)O[C@@H](C)[C@H](NC(=O)[C@H](Cc6cc(F)cc(F)c6)NC(=O)Nc6ccc7ccn(C)c7c6)C(=O)N6CCC[C@H]6C(=O)N(C)[C@@H]([C@H](C)O)C(=O)N[C@@H](C)C(=O)N5C4)CC[C@H]3C(=O)N[C@@H](C)C(=O)N2C1
InChIInChI=1S/C84H102F2N16O17/c1-44-30-67-81(114)118-43-61(91-71(104)59(34-49-14-10-9-11-15-49)92-83(116)89-57-21-19-53-24-28-95(6)65(53)38-57)77(110)98-26-13-17-64(98)79(112)101-41-50(18-23-62(101)73(106)87-45(2)75(108)100(67)40-44)31-52-36-68-82(115)119-48(5)69(80(113)99-27-12-16-63(99)78(111)97(8)70(47(4)103)74(107)88-46(3)76(109)102(68)42-52)94-72(105)60(35-51-32-55(85)37-56(86)33-51)93-84(117)90-58-22-20-54-25-29-96(7)66(54)39-58/h9-11,14-15,19-22,24-25,28-29,32-33,37-39,44-48,50,52,59-64,67-70,103H,12-13,16-18,23,26-27,30-31,34-36,40-43H2,1-8H3,(H,87,106)(H,88,107)(H,91,104)(H,94,105)(H2,89,92,116)(H2,90,93,117)/t44-,45+,46+,47+,48+,50?,52-,59+,60+,61+,62+,63+,64+,67+,68+,69+,70+/m1/s1
InChIKeyJXCKKFOUOKJXEY-UDXYGFEISA-N
MW1645.83 g/mol
LogP3.24
Rot. Bonds15

About (2S)-N-[(3S,9S,13S,15R,19S,22S)-25-[[(3S,4S,7S,9R,13S,16S,19S)-3-[[(2S)-3-(3,5-difluorophenyl)-2-[(1-methylindol-6-yl)carbamoylamino]propanoyl]amino]-16-[(1S)-1-hydroxyethyl]-4,13,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-9-yl]methyl]-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[(1-methylindol-6-yl)carbamoylamino]-3-phenylpropanamide

(2S)-N-[(3S,9S,13S,15R,19S,22S)-25-[[(3S,4S,7S,9R,13S,16S,19S)-3-[[(2S)-3-(3,5-difluorophenyl)-2-[(1-methylindol-6-yl)carbamoylamino]propanoyl]amino]-16-[(1S)-1-hydroxyethyl]-4,13,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-9-yl]methyl]-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[(1-methylindol-6-yl)carbamoylamino]-3-phenylpropanamide (PubChem CID 137491825) has the molecular formula C84H102F2N16O17 and a molecular weight of 1645.83 g/mol. Its IUPAC name is (2S)-N-[(3S,9S,13S,15R,19S,22S)-25-[[(3S,4S,7S,9R,13S,16S,19S)-3-[[(2S)-3-(3,5-difluorophenyl)-2-[(1-methylindol-6-yl)carbamoylamino]propanoyl]amino]-16-[(1S)-1-hydroxyethyl]-4,13,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-9-yl]methyl]-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[(1-methylindol-6-yl)carbamoylamino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-[(3S,9S,13S,15R,19S,22S)-25-[[(3S,4S,7S,9R,13S,16S,19S)-3-[[(2S)-3-(3,5-difluorophenyl)-2-[(1-methylindol-6-yl)carbamoylamino]propanoyl]amino]-16-[(1S)-1-hydroxyethyl]-4,13,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-9-yl]methyl]-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[(1-methylindol-6-yl)carbamoylamino]-3-phenylpropanamide
PubChem CID137491825
Molecular FormulaC84H102F2N16O17
Molecular Weight1645.83 g/mol
Exact Mass1644.76
IUPAC Name(2S)-N-[(3S,9S,13S,15R,19S,22S)-25-[[(3S,4S,7S,9R,13S,16S,19S)-3-[[(2S)-3-(3,5-difluorophenyl)-2-[(1-methylindol-6-yl)carbamoylamino]propanoyl]amino]-16-[(1S)-1-hydroxyethyl]-4,13,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-9-yl]methyl]-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[(1-methylindol-6-yl)carbamoylamino]-3-phenylpropanamide
SMILESC[C@@H]1C[C@H]2C(=O)OC[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)Nc3ccc4ccn(C)c4c3)C(=O)N3CCC[C@H]3C(=O)N3CC(C[C@@H]4C[C@H]5C(=O)O[C@@H](C)[C@H](NC(=O)[C@H](Cc6cc(F)cc(F)c6)NC(=O)Nc6ccc7ccn(C)c7c6)C(=O)N6CCC[C@H]6C(=O)N(C)[C@@H]([C@H](C)O)C(=O)N[C@@H](C)C(=O)N5C4)CC[C@H]3C(=O)N[C@@H](C)C(=O)N2C1
InChIInChI=1S/C84H102F2N16O17/c1-44-30-67-81(114)118-43-61(91-71(104)59(34-49-14-10-9-11-15-49)92-83(116)89-57-21-19-53-24-28-95(6)65(53)38-57)77(110)98-26-13-17-64(98)79(112)101-41-50(18-23-62(101)73(106)87-45(2)75(108)100(67)40-44)31-52-36-68-82(115)119-48(5)69(80(113)99-27-12-16-63(99)78(111)97(8)70(47(4)103)74(107)88-46(3)76(109)102(68)42-52)94-72(105)60(35-51-32-55(85)37-56(86)33-51)93-84(117)90-58-22-20-54-25-29-96(7)66(54)39-58/h9-11,14-15,19-22,24-25,28-29,32-33,37-39,44-48,50,52,59-64,67-70,103H,12-13,16-18,23,26-27,30-31,34-36,40-43H2,1-8H3,(H,87,106)(H,88,107)(H,91,104)(H,94,105)(H2,89,92,116)(H2,90,93,117)/t44-,45+,46+,47+,48+,50?,52-,59+,60+,61+,62+,63+,64+,67+,68+,69+,70+/m1/s1
InChIKeyJXCKKFOUOKJXEY-UDXYGFEISA-N
XLogP3.24
TPSA403.21 Ų
H-Bond Donors9
H-Bond Acceptors19
Rotatable Bonds15
Heavy Atoms119
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001645.83
LogP ≤ 53.24
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1019

Analyze (2S)-N-[(3S,9S,13S,15R,19S,22S)-25-[[(3S,4S,7S,9R,13S,16S,19S)-3-[[(2S)-3-(3,5-difluorophenyl)-2-[(1-methylindol-6-yl)carbamoylamino]propanoyl]amino]-16-[(1S)-1-hydroxyethyl]-4,13,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-9-yl]methyl]-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[(1-methylindol-6-yl)carbamoylamino]-3-phenylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S,9S,13S,15R,19S,22S)-25-[[(3S,4S,7S,9R,13S,16S,19S)-3-[[(2S)-3-(3,5-difluorophenyl)-2-[(1-methylindol-6-yl)carbamoylamino]propanoyl]amino]-16-[(1S)-1-hydroxyethyl]-4,13,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-9-yl]methyl]-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[(1-methylindol-6-yl)carbamoylamino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-[(3S,9S,13S,15R,19S,22S)-25-[[(3S,4S,7S,9R,13S,16S,19S)-3-[[(2S)-3-(3,5-difluorophenyl)-2-[(1-methylindol-6-yl)carbamoylamino]propanoyl]amino]-16-[(1S)-1-hydroxyethyl]-4,13,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-9-yl]methyl]-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[(1-methylindol-6-yl)carbamoylamino]-3-phenylpropanamide (CID 137491825) is (2S)-N-[(3S,9S,13S,15R,19S,22S)-25-[[(3S,4S,7S,9R,13S,16S,19S)-3-[[(2S)-3-(3,5-difluorophenyl)-2-[(1-methylindol-6-yl)carbamoylamino]propanoyl]amino]-16-[(1S)-1-hydroxyethyl]-4,13,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-9-yl]methyl]-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[(1-methylindol-6-yl)carbamoylamino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-[(3S,9S,13S,15R,19S,22S)-25-[[(3S,4S,7S,9R,13S,16S,19S)-3-[[(2S)-3-(3,5-difluorophenyl)-2-[(1-methylindol-6-yl)carbamoylamino]propanoyl]amino]-16-[(1S)-1-hydroxyethyl]-4,13,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-9-yl]methyl]-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[(1-methylindol-6-yl)carbamoylamino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-[(3S,9S,13S,15R,19S,22S)-25-[[(3S,4S,7S,9R,13S,16S,19S)-3-[[(2S)-3-(3,5-difluorophenyl)-2-[(1-methylindol-6-yl)carbamoylamino]propanoyl]amino]-16-[(1S)-1-hydroxyethyl]-4,13,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-9-yl]methyl]-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[(1-methylindol-6-yl)carbamoylamino]-3-phenylpropanamide is C[C@@H]1C[C@H]2C(=O)OC[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)Nc3ccc4ccn(C)c4c3)C(=O)N3CCC[C@H]3C(=O)N3CC(C[C@@H]4C[C@H]5C(=O)O[C@@H](C)[C@H](NC(=O)[C@H](Cc6cc(F)cc(F)c6)NC(=O)Nc6ccc7ccn(C)c7c6)C(=O)N6CCC[C@H]6C(=O)N(C)[C@@H]([C@H](C)O)C(=O)N[C@@H](C)C(=O)N5C4)CC[C@H]3C(=O)N[C@@H](C)C(=O)N2C1.
What is the InChIKey of (2S)-N-[(3S,9S,13S,15R,19S,22S)-25-[[(3S,4S,7S,9R,13S,16S,19S)-3-[[(2S)-3-(3,5-difluorophenyl)-2-[(1-methylindol-6-yl)carbamoylamino]propanoyl]amino]-16-[(1S)-1-hydroxyethyl]-4,13,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-9-yl]methyl]-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[(1-methylindol-6-yl)carbamoylamino]-3-phenylpropanamide?
The InChIKey is JXCKKFOUOKJXEY-UDXYGFEISA-N. The full InChI is InChI=1S/C84H102F2N16O17/c1-44-30-67-81(114)118-43-61(91-71(104)59(34-49-14-10-9-11-15-49)92-83(116)89-57-21-19-53-24-28-95(6)65(53)38-57)77(110)98-26-13-17-64(98)79(112)101-41-50(18-23-62(101)73(106)87-45(2)75(108)100(67)40-44)31-52-36-68-82(115)119-48(5)69(80(113)99-27-12-16-63(99)78(111)97(8)70(47(4)103)74(107)88-46(3)76(109)102(68)42-52)94-72(105)60(35-51-32-55(85)37-56(86)33-51)93-84(117)90-58-22-20-54-25-29-96(7)66(54)39-58/h9-11,14-15,19-22,24-25,28-29,32-33,37-39,44-48,50,52,59-64,67-70,103H,12-13,16-18,23,26-27,30-31,34-36,40-43H2,1-8H3,(H,87,106)(H,88,107)(H,91,104)(H,94,105)(H2,89,92,116)(H2,90,93,117)/t44-,45+,46+,47+,48+,50?,52-,59+,60+,61+,62+,63+,64+,67+,68+,69+,70+/m1/s1.
What are the key properties of (2S)-N-[(3S,9S,13S,15R,19S,22S)-25-[[(3S,4S,7S,9R,13S,16S,19S)-3-[[(2S)-3-(3,5-difluorophenyl)-2-[(1-methylindol-6-yl)carbamoylamino]propanoyl]amino]-16-[(1S)-1-hydroxyethyl]-4,13,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-9-yl]methyl]-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[(1-methylindol-6-yl)carbamoylamino]-3-phenylpropanamide?
(2S)-N-[(3S,9S,13S,15R,19S,22S)-25-[[(3S,4S,7S,9R,13S,16S,19S)-3-[[(2S)-3-(3,5-difluorophenyl)-2-[(1-methylindol-6-yl)carbamoylamino]propanoyl]amino]-16-[(1S)-1-hydroxyethyl]-4,13,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-9-yl]methyl]-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[(1-methylindol-6-yl)carbamoylamino]-3-phenylpropanamide has a molecular weight of 1645.83 g/mol, XLogP of 3.24, 15 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S,9S,13S,15R,19S,22S)-25-[[(3S,4S,7S,9R,13S,16S,19S)-3-[[(2S)-3-(3,5-difluorophenyl)-2-[(1-methylindol-6-yl)carbamoylamino]propanoyl]amino]-16-[(1S)-1-hydroxyethyl]-4,13,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-9-yl]methyl]-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[(1-methylindol-6-yl)carbamoylamino]-3-phenylpropanamide is sourced from PubChem (CID 137491825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).