(2S)-N-[(3S,9S,13S,15R,19S,22S)-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-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-3-(3-methylphenyl)propanamide

C42H53FN6O8 — CID 158033308

IUPAC(2S)-N-[(3S,9S,13S,15R,19S,22S)-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-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-3-(3-methylphenyl)propanamide

SMILESCc1cccc(C[C@H](NC(=O)Cc2ccc(C)cc2F)C(=O)N[C@H]2COC(=O)[C@@H]3C[C@@H](C)CN3C(=O)[C@H](C)NC(=O)[C@@H]3CCCCN3C(=O)[C@@H]3CCCN3C2=O)c1

InChIInChI=1S/C42H53FN6O8/c1-24-9-7-10-28(17-24)20-31(45-36(50)21-29-14-13-25(2)18-30(29)43)37(51)46-32-23-57-42(56)35-19-26(3)22-49(35)39(53)27(4)44-38(52)33-11-5-6-15-47(33)41(55)34-12-8-16-48(34)40(32)54/h7,9-10,13-14,17-18,26-27,31-35H,5-6,8,11-12,15-16,19-23H2,1-4H3,(H,44,52)(H,45,50)(H,46,51)/t26-,27+,31+,32+,33+,34+,35+/m1/s1

InChIKeyDCORQKMFTHCQOG-FETWQFDASA-N

MW788.92 g/mol

LogP1.87

Rot. Bonds7

About (2S)-N-[(3S,9S,13S,15R,19S,22S)-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-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-3-(3-methylphenyl)propanamide

(2S)-N-[(3S,9S,13S,15R,19S,22S)-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-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-3-(3-methylphenyl)propanamide (PubChem CID 158033308) has the molecular formula C42H53FN6O8 and a molecular weight of 788.92 g/mol. Its IUPAC name is (2S)-N-[(3S,9S,13S,15R,19S,22S)-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-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-3-(3-methylphenyl)propanamide.

Molecular Properties

Compound Name	(2S)-N-[(3S,9S,13S,15R,19S,22S)-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-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-3-(3-methylphenyl)propanamide
PubChem CID	158033308
Molecular Formula	C42H53FN6O8
Molecular Weight	788.92 g/mol
Exact Mass	788.39
IUPAC Name	(2S)-N-[(3S,9S,13S,15R,19S,22S)-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-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-3-(3-methylphenyl)propanamide
SMILES	Cc1cccc(C[C@H](NC(=O)Cc2ccc(C)cc2F)C(=O)N[C@H]2COC(=O)[C@@H]3C[C@@H](C)CN3C(=O)[C@H](C)NC(=O)[C@@H]3CCCCN3C(=O)[C@@H]3CCCN3C2=O)c1
InChI	InChI=1S/C42H53FN6O8/c1-24-9-7-10-28(17-24)20-31(45-36(50)21-29-14-13-25(2)18-30(29)43)37(51)46-32-23-57-42(56)35-19-26(3)22-49(35)39(53)27(4)44-38(52)33-11-5-6-15-47(33)41(55)34-12-8-16-48(34)40(32)54/h7,9-10,13-14,17-18,26-27,31-35H,5-6,8,11-12,15-16,19-23H2,1-4H3,(H,44,52)(H,45,50)(H,46,51)/t26-,27+,31+,32+,33+,34+,35+/m1/s1
InChIKey	DCORQKMFTHCQOG-FETWQFDASA-N
XLogP	1.87
TPSA	174.53 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	7
Heavy Atoms	57
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	788.92
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S,9S,13S,15R,19S,22S)-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-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-3-(3-methylphenyl)propanamide?

The IUPAC name of (2S)-N-[(3S,9S,13S,15R,19S,22S)-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-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-3-(3-methylphenyl)propanamide (CID 158033308) is (2S)-N-[(3S,9S,13S,15R,19S,22S)-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-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-3-(3-methylphenyl)propanamide.

What is the SMILES notation for (2S)-N-[(3S,9S,13S,15R,19S,22S)-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-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-3-(3-methylphenyl)propanamide?

The canonical SMILES for (2S)-N-[(3S,9S,13S,15R,19S,22S)-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-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-3-(3-methylphenyl)propanamide is Cc1cccc(C[C@H](NC(=O)Cc2ccc(C)cc2F)C(=O)N[C@H]2COC(=O)[C@@H]3C[C@@H](C)CN3C(=O)[C@H](C)NC(=O)[C@@H]3CCCCN3C(=O)[C@@H]3CCCN3C2=O)c1.

What is the InChIKey of (2S)-N-[(3S,9S,13S,15R,19S,22S)-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-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-3-(3-methylphenyl)propanamide?

The InChIKey is DCORQKMFTHCQOG-FETWQFDASA-N. The full InChI is InChI=1S/C42H53FN6O8/c1-24-9-7-10-28(17-24)20-31(45-36(50)21-29-14-13-25(2)18-30(29)43)37(51)46-32-23-57-42(56)35-19-26(3)22-49(35)39(53)27(4)44-38(52)33-11-5-6-15-47(33)41(55)34-12-8-16-48(34)40(32)54/h7,9-10,13-14,17-18,26-27,31-35H,5-6,8,11-12,15-16,19-23H2,1-4H3,(H,44,52)(H,45,50)(H,46,51)/t26-,27+,31+,32+,33+,34+,35+/m1/s1.

What are the key properties of (2S)-N-[(3S,9S,13S,15R,19S,22S)-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-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-3-(3-methylphenyl)propanamide?

(2S)-N-[(3S,9S,13S,15R,19S,22S)-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-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-3-(3-methylphenyl)propanamide has a molecular weight of 788.92 g/mol, XLogP of 1.87, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(3S,9S,13S,15R,19S,22S)-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-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]-3-(3-methylphenyl)propanamide is sourced from PubChem (CID 158033308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).