(2S)-N-[(3S,9S,13S,15S,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-(1-methylpyrazol-3-yl)acetyl]amino]-3-phenylpropanamide

C38H50N8O8 — CID 147208463

About (2S)-N-[(3S,9S,13S,15S,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-(1-methylpyrazol-3-yl)acetyl]amino]-3-phenylpropanamide

(2S)-N-[(3S,9S,13S,15S,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-(1-methylpyrazol-3-yl)acetyl]amino]-3-phenylpropanamide (PubChem CID 147208463) has the molecular formula C38H50N8O8 and a molecular weight of 746.87 g/mol. Its IUPAC name is (2S)-N-[(3S,9S,13S,15S,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-(1-methylpyrazol-3-yl)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-N-[(3S,9S,13S,15S,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-(1-methylpyrazol-3-yl)acetyl]amino]-3-phenylpropanamide
• PubChem CID: 147208463
• Molecular Formula: C38H50N8O8
• Molecular Weight: 746.87 g/mol
• Exact Mass: 746.38
• IUPAC Name: (2S)-N-[(3S,9S,13S,15S,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-(1-methylpyrazol-3-yl)acetyl]amino]-3-phenylpropanamide
• SMILES: C[C@H]1C[C@H]2C(=O)OC[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)Cc3ccn(C)n3)C(=O)N3CCC[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N2C1
• InChI: InChI=1S/C38H50N8O8/c1-23-18-31-38(53)54-22-28(41-33(48)27(19-25-10-5-4-6-11-25)40-32(47)20-26-14-17-43(3)42-26)36(51)45-16-9-13-30(45)37(52)44-15-8-7-12-29(44)34(49)39-24(2)35(50)46(31)21-23/h4-6,10-11,14,17,23-24,27-31H,7-9,12-13,15-16,18-22H2,1-3H3,(H,39,49)(H,40,47)(H,41,48)/t23-,24-,27-,28-,29-,30-,31-/m0/s1
• InChIKey: CESRTHIEOFPQQZ-AOHSAGBQSA-N
• XLogP: -0.15
• TPSA: 192.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	746.87
LogP ≤ 5	-0.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S,9S,13S,15S,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-(1-methylpyrazol-3-yl)acetyl]amino]-3-phenylpropanamide?

The IUPAC name of (2S)-N-[(3S,9S,13S,15S,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-(1-methylpyrazol-3-yl)acetyl]amino]-3-phenylpropanamide (CID 147208463) is (2S)-N-[(3S,9S,13S,15S,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-(1-methylpyrazol-3-yl)acetyl]amino]-3-phenylpropanamide.

What is the SMILES notation for (2S)-N-[(3S,9S,13S,15S,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-(1-methylpyrazol-3-yl)acetyl]amino]-3-phenylpropanamide?

The canonical SMILES for (2S)-N-[(3S,9S,13S,15S,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-(1-methylpyrazol-3-yl)acetyl]amino]-3-phenylpropanamide is C[C@H]1C[C@H]2C(=O)OC[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)Cc3ccn(C)n3)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)-N-[(3S,9S,13S,15S,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-(1-methylpyrazol-3-yl)acetyl]amino]-3-phenylpropanamide?

The InChIKey is CESRTHIEOFPQQZ-AOHSAGBQSA-N. The full InChI is InChI=1S/C38H50N8O8/c1-23-18-31-38(53)54-22-28(41-33(48)27(19-25-10-5-4-6-11-25)40-32(47)20-26-14-17-43(3)42-26)36(51)45-16-9-13-30(45)37(52)44-15-8-7-12-29(44)34(49)39-24(2)35(50)46(31)21-23/h4-6,10-11,14,17,23-24,27-31H,7-9,12-13,15-16,18-22H2,1-3H3,(H,39,49)(H,40,47)(H,41,48)/t23-,24-,27-,28-,29-,30-,31-/m0/s1.

What are the key properties of (2S)-N-[(3S,9S,13S,15S,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-(1-methylpyrazol-3-yl)acetyl]amino]-3-phenylpropanamide?

(2S)-N-[(3S,9S,13S,15S,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-(1-methylpyrazol-3-yl)acetyl]amino]-3-phenylpropanamide has a molecular weight of 746.87 g/mol, XLogP of -0.15, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(3S,9S,13S,15S,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-(1-methylpyrazol-3-yl)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 147208463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).