(2S)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-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]-3-(3-methylphenyl)propanamide

C44H56N6O11 — CID 147955110

About (2S)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-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]-3-(3-methylphenyl)propanamide

(2S)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-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]-3-(3-methylphenyl)propanamide (PubChem CID 147955110) has the molecular formula C44H56N6O11 and a molecular weight of 844.96 g/mol. Its IUPAC name is (2S)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-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]-3-(3-methylphenyl)propanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-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]-3-(3-methylphenyl)propanamide
• PubChem CID: 147955110
• Molecular Formula: C44H56N6O11
• Molecular Weight: 844.96 g/mol
• Exact Mass: 844.40
• IUPAC Name: (2S)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-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]-3-(3-methylphenyl)propanamide
• SMILES: Cc1cccc(C[C@H](NC(=O)Cc2ccc3c(c2)OCCO3)C(=O)N[C@@H]2C(=O)N3C[C@H](O)C[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N3C[C@H](C)C[C@H]3C(=O)O[C@H]2C)c1
• InChI: InChI=1S/C44H56N6O11/c1-24-8-7-9-28(16-24)18-31(46-37(52)20-29-11-12-35-36(19-29)60-15-14-59-35)39(53)47-38-27(4)61-44(58)34-17-25(2)22-49(34)41(55)26(3)45-40(54)32-10-5-6-13-48(32)42(56)33-21-30(51)23-50(33)43(38)57/h7-9,11-12,16,19,25-27,30-34,38,51H,5-6,10,13-15,17-18,20-23H2,1-4H3,(H,45,54)(H,46,52)(H,47,53)/t25-,26+,27+,30-,31+,32+,33+,34+,38+/m1/s1
• InChIKey: IOJKBJZFNIFTPM-HGWHYPQESA-N
• XLogP: 0.55
• TPSA: 213.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.96
LogP ≤ 5	0.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-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]-3-(3-methylphenyl)propanamide?

The IUPAC name of (2S)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-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]-3-(3-methylphenyl)propanamide (CID 147955110) is (2S)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-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]-3-(3-methylphenyl)propanamide.

What is the SMILES notation for (2S)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-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]-3-(3-methylphenyl)propanamide?

The canonical SMILES for (2S)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-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]-3-(3-methylphenyl)propanamide is Cc1cccc(C[C@H](NC(=O)Cc2ccc3c(c2)OCCO3)C(=O)N[C@@H]2C(=O)N3C[C@H](O)C[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N3C[C@H](C)C[C@H]3C(=O)O[C@H]2C)c1.

What is the InChIKey of (2S)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-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]-3-(3-methylphenyl)propanamide?

The InChIKey is IOJKBJZFNIFTPM-HGWHYPQESA-N. The full InChI is InChI=1S/C44H56N6O11/c1-24-8-7-9-28(16-24)18-31(46-37(52)20-29-11-12-35-36(19-29)60-15-14-59-35)39(53)47-38-27(4)61-44(58)34-17-25(2)22-49(34)41(55)26(3)45-40(54)32-10-5-6-13-48(32)42(56)33-21-30(51)23-50(33)43(38)57/h7-9,11-12,16,19,25-27,30-34,38,51H,5-6,10,13-15,17-18,20-23H2,1-4H3,(H,45,54)(H,46,52)(H,47,53)/t25-,26+,27+,30-,31+,32+,33+,34+,38+/m1/s1.

What are the key properties of (2S)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-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]-3-(3-methylphenyl)propanamide?

(2S)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-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]-3-(3-methylphenyl)propanamide has a molecular weight of 844.96 g/mol, XLogP of 0.55, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-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]-3-(3-methylphenyl)propanamide is sourced from PubChem (CID 147955110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).