(2S)-3-phenyl-2-[(2-pyridin-4-ylacetyl)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

C40H51N7O8 — CID 147456252

About (2S)-3-phenyl-2-[(2-pyridin-4-ylacetyl)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-phenyl-2-[(2-pyridin-4-ylacetyl)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 147456252) has the molecular formula C40H51N7O8 and a molecular weight of 757.89 g/mol. Its IUPAC name is (2S)-3-phenyl-2-[(2-pyridin-4-ylacetyl)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-phenyl-2-[(2-pyridin-4-ylacetyl)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: 147456252
• Molecular Formula: C40H51N7O8
• Molecular Weight: 757.89 g/mol
• Exact Mass: 757.38
• IUPAC Name: (2S)-3-phenyl-2-[(2-pyridin-4-ylacetyl)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
• SMILES: C[C@@H]1C[C@H]2C(=O)O[C@@H](C)[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)Cc3ccncc3)C(=O)N3CCC[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N2C1
• InChI: InChI=1S/C40H51N7O8/c1-24-20-32-40(54)55-26(3)34(44-35(49)29(21-27-10-5-4-6-11-27)43-33(48)22-28-14-16-41-17-15-28)39(53)46-19-9-13-31(46)38(52)45-18-8-7-12-30(45)36(50)42-25(2)37(51)47(32)23-24/h4-6,10-11,14-17,24-26,29-32,34H,7-9,12-13,18-23H2,1-3H3,(H,42,50)(H,43,48)(H,44,49)/t24-,25+,26+,29+,30+,31+,32+,34+/m1/s1
• InChIKey: DZASDAWIKGRVKH-SFFGDEGWSA-N
• XLogP: 0.90
• TPSA: 187.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	757.89
LogP ≤ 5	0.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-3-phenyl-2-[(2-pyridin-4-ylacetyl)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-phenyl-2-[(2-pyridin-4-ylacetyl)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 147456252) is (2S)-3-phenyl-2-[(2-pyridin-4-ylacetyl)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-phenyl-2-[(2-pyridin-4-ylacetyl)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-phenyl-2-[(2-pyridin-4-ylacetyl)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](Cc3ccccc3)NC(=O)Cc3ccncc3)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-phenyl-2-[(2-pyridin-4-ylacetyl)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 DZASDAWIKGRVKH-SFFGDEGWSA-N. The full InChI is InChI=1S/C40H51N7O8/c1-24-20-32-40(54)55-26(3)34(44-35(49)29(21-27-10-5-4-6-11-27)43-33(48)22-28-14-16-41-17-15-28)39(53)46-19-9-13-31(46)38(52)45-18-8-7-12-30(45)36(50)42-25(2)37(51)47(32)23-24/h4-6,10-11,14-17,24-26,29-32,34H,7-9,12-13,18-23H2,1-3H3,(H,42,50)(H,43,48)(H,44,49)/t24-,25+,26+,29+,30+,31+,32+,34+/m1/s1.

What are the key properties of (2S)-3-phenyl-2-[(2-pyridin-4-ylacetyl)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-phenyl-2-[(2-pyridin-4-ylacetyl)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 757.89 g/mol, XLogP of 0.90, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-phenyl-2-[(2-pyridin-4-ylacetyl)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 147456252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).