(2S)-3-(3,5-difluorophenyl)-2-[[2-(1-methylindol-6-yl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide

C44H53F2N7O8 — CID 157248405

IUPAC(2S)-3-(3,5-difluorophenyl)-2-[[2-(1-methylindol-6-yl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide
SMILESC[C@@H]1C[C@H]2C(=O)O[C@@H](C)[C@H](NC(=O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cc3ccc4ccn(C)c4c3)C(=O)N3CCC[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N2C1
InChIInChI=1S/C44H53F2N7O8/c1-24-16-36-44(60)61-26(3)38(43(59)52-14-7-9-34(52)42(58)51-13-6-5-8-33(51)40(56)47-25(2)41(57)53(36)23-24)49-39(55)32(19-28-17-30(45)22-31(46)18-28)48-37(54)21-27-10-11-29-12-15-50(4)35(29)20-27/h10-12,15,17-18,20,22,24-26,32-34,36,38H,5-9,13-14,16,19,21,23H2,1-4H3,(H,47,56)(H,48,54)(H,49,55)/t24-,25+,26+,32+,33+,34+,36+,38+/m1/s1
InChIKeyXJDLKMIKIOSDAJ-KVTNZXGTSA-N
MW845.95 g/mol
LogP2.27
Rot. Bonds7

About (2S)-3-(3,5-difluorophenyl)-2-[[2-(1-methylindol-6-yl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide

(2S)-3-(3,5-difluorophenyl)-2-[[2-(1-methylindol-6-yl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide (PubChem CID 157248405) has the molecular formula C44H53F2N7O8 and a molecular weight of 845.95 g/mol. Its IUPAC name is (2S)-3-(3,5-difluorophenyl)-2-[[2-(1-methylindol-6-yl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide.

Molecular Properties

Compound Name(2S)-3-(3,5-difluorophenyl)-2-[[2-(1-methylindol-6-yl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide
PubChem CID157248405
Molecular FormulaC44H53F2N7O8
Molecular Weight845.95 g/mol
Exact Mass845.39
IUPAC Name(2S)-3-(3,5-difluorophenyl)-2-[[2-(1-methylindol-6-yl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide
SMILESC[C@@H]1C[C@H]2C(=O)O[C@@H](C)[C@H](NC(=O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cc3ccc4ccn(C)c4c3)C(=O)N3CCC[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N2C1
InChIInChI=1S/C44H53F2N7O8/c1-24-16-36-44(60)61-26(3)38(43(59)52-14-7-9-34(52)42(58)51-13-6-5-8-33(51)40(56)47-25(2)41(57)53(36)23-24)49-39(55)32(19-28-17-30(45)22-31(46)18-28)48-37(54)21-27-10-11-29-12-15-50(4)35(29)20-27/h10-12,15,17-18,20,22,24-26,32-34,36,38H,5-9,13-14,16,19,21,23H2,1-4H3,(H,47,56)(H,48,54)(H,49,55)/t24-,25+,26+,32+,33+,34+,36+,38+/m1/s1
InChIKeyXJDLKMIKIOSDAJ-KVTNZXGTSA-N
XLogP2.27
TPSA179.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500845.95
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze (2S)-3-(3,5-difluorophenyl)-2-[[2-(1-methylindol-6-yl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3,5-difluorophenyl)-2-[[2-(1-methylindol-6-yl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide?
The IUPAC name of (2S)-3-(3,5-difluorophenyl)-2-[[2-(1-methylindol-6-yl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide (CID 157248405) is (2S)-3-(3,5-difluorophenyl)-2-[[2-(1-methylindol-6-yl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide.
What is the SMILES notation for (2S)-3-(3,5-difluorophenyl)-2-[[2-(1-methylindol-6-yl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide?
The canonical SMILES for (2S)-3-(3,5-difluorophenyl)-2-[[2-(1-methylindol-6-yl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide is C[C@@H]1C[C@H]2C(=O)O[C@@H](C)[C@H](NC(=O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cc3ccc4ccn(C)c4c3)C(=O)N3CCC[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N2C1.
What is the InChIKey of (2S)-3-(3,5-difluorophenyl)-2-[[2-(1-methylindol-6-yl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide?
The InChIKey is XJDLKMIKIOSDAJ-KVTNZXGTSA-N. The full InChI is InChI=1S/C44H53F2N7O8/c1-24-16-36-44(60)61-26(3)38(43(59)52-14-7-9-34(52)42(58)51-13-6-5-8-33(51)40(56)47-25(2)41(57)53(36)23-24)49-39(55)32(19-28-17-30(45)22-31(46)18-28)48-37(54)21-27-10-11-29-12-15-50(4)35(29)20-27/h10-12,15,17-18,20,22,24-26,32-34,36,38H,5-9,13-14,16,19,21,23H2,1-4H3,(H,47,56)(H,48,54)(H,49,55)/t24-,25+,26+,32+,33+,34+,36+,38+/m1/s1.
What are the key properties of (2S)-3-(3,5-difluorophenyl)-2-[[2-(1-methylindol-6-yl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide?
(2S)-3-(3,5-difluorophenyl)-2-[[2-(1-methylindol-6-yl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide has a molecular weight of 845.95 g/mol, XLogP of 2.27, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3,5-difluorophenyl)-2-[[2-(1-methylindol-6-yl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide is sourced from PubChem (CID 157248405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).