N-[(2S)-3-(3-aminophenyl)-1-[[(3S,9S,10S,13S,19S,22S)-10,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]amino]-1-oxopropan-2-yl]hept-2-enamide

C39H55N7O8 — CID 123487990

About N-[(2S)-3-(3-aminophenyl)-1-[[(3S,9S,10S,13S,19S,22S)-10,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]amino]-1-oxopropan-2-yl]hept-2-enamide

N-[(2S)-3-(3-aminophenyl)-1-[[(3S,9S,10S,13S,19S,22S)-10,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]amino]-1-oxopropan-2-yl]hept-2-enamide (PubChem CID 123487990) has the molecular formula C39H55N7O8 and a molecular weight of 749.91 g/mol. Its IUPAC name is N-[(2S)-3-(3-aminophenyl)-1-[[(3S,9S,10S,13S,19S,22S)-10,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]amino]-1-oxopropan-2-yl]hept-2-enamide.

Molecular Properties

• Compound Name: N-[(2S)-3-(3-aminophenyl)-1-[[(3S,9S,10S,13S,19S,22S)-10,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]amino]-1-oxopropan-2-yl]hept-2-enamide
• PubChem CID: 123487990
• Molecular Formula: C39H55N7O8
• Molecular Weight: 749.91 g/mol
• Exact Mass: 749.41
• IUPAC Name: N-[(2S)-3-(3-aminophenyl)-1-[[(3S,9S,10S,13S,19S,22S)-10,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]amino]-1-oxopropan-2-yl]hept-2-enamide
• SMILES: CCCCC=CC(=O)N[C@@H](Cc1cccc(N)c1)C(=O)N[C@@H]1C(=O)N2CCC[C@H]2C(=O)N2CCCC[C@H]2C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)O[C@H]1C
• InChI: InChI=1S/C39H55N7O8/c1-4-5-6-7-18-32(47)42-28(23-26-13-10-14-27(40)22-26)34(48)43-33-25(3)54-39(53)31-17-12-21-46(31)36(50)24(2)41-35(49)29-15-8-9-19-44(29)37(51)30-16-11-20-45(30)38(33)52/h7,10,13-14,18,22,24-25,28-31,33H,4-6,8-9,11-12,15-17,19-21,23,40H2,1-3H3,(H,41,49)(H,42,47)(H,43,48)/t24-,25-,28-,29-,30-,31-,33-/m0/s1
• InChIKey: CFVGPLSGVOBWTP-YCTBIMCSSA-N
• XLogP: 1.34
• TPSA: 200.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	749.91
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(3-aminophenyl)-1-[[(3S,9S,10S,13S,19S,22S)-10,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]amino]-1-oxopropan-2-yl]hept-2-enamide?

The IUPAC name of N-[(2S)-3-(3-aminophenyl)-1-[[(3S,9S,10S,13S,19S,22S)-10,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]amino]-1-oxopropan-2-yl]hept-2-enamide (CID 123487990) is N-[(2S)-3-(3-aminophenyl)-1-[[(3S,9S,10S,13S,19S,22S)-10,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]amino]-1-oxopropan-2-yl]hept-2-enamide.

What is the SMILES notation for N-[(2S)-3-(3-aminophenyl)-1-[[(3S,9S,10S,13S,19S,22S)-10,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]amino]-1-oxopropan-2-yl]hept-2-enamide?

The canonical SMILES for N-[(2S)-3-(3-aminophenyl)-1-[[(3S,9S,10S,13S,19S,22S)-10,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]amino]-1-oxopropan-2-yl]hept-2-enamide is CCCCC=CC(=O)N[C@@H](Cc1cccc(N)c1)C(=O)N[C@@H]1C(=O)N2CCC[C@H]2C(=O)N2CCCC[C@H]2C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)O[C@H]1C.

What is the InChIKey of N-[(2S)-3-(3-aminophenyl)-1-[[(3S,9S,10S,13S,19S,22S)-10,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]amino]-1-oxopropan-2-yl]hept-2-enamide?

The InChIKey is CFVGPLSGVOBWTP-YCTBIMCSSA-N. The full InChI is InChI=1S/C39H55N7O8/c1-4-5-6-7-18-32(47)42-28(23-26-13-10-14-27(40)22-26)34(48)43-33-25(3)54-39(53)31-17-12-21-46(31)36(50)24(2)41-35(49)29-15-8-9-19-44(29)37(51)30-16-11-20-45(30)38(33)52/h7,10,13-14,18,22,24-25,28-31,33H,4-6,8-9,11-12,15-17,19-21,23,40H2,1-3H3,(H,41,49)(H,42,47)(H,43,48)/t24-,25-,28-,29-,30-,31-,33-/m0/s1.

What are the key properties of N-[(2S)-3-(3-aminophenyl)-1-[[(3S,9S,10S,13S,19S,22S)-10,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]amino]-1-oxopropan-2-yl]hept-2-enamide?

N-[(2S)-3-(3-aminophenyl)-1-[[(3S,9S,10S,13S,19S,22S)-10,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]amino]-1-oxopropan-2-yl]hept-2-enamide has a molecular weight of 749.91 g/mol, XLogP of 1.34, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-(3-aminophenyl)-1-[[(3S,9S,10S,13S,19S,22S)-10,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]amino]-1-oxopropan-2-yl]hept-2-enamide is sourced from PubChem (CID 123487990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).