(2S)-2-acetamido-N-[(13S,16S)-13-[3-(diaminomethylideneamino)propyl]-16-(1H-indol-3-ylmethyl)-2,8,12,15,18-pentaoxo-1,7,11,14,17-pentazatetracyclo[17.8.0.03,7.021,26]heptacosa-21,23,25-trien-9-yl]-3-phenylpropanamide

C46H55N11O7 — CID 11388859

About (2S)-2-acetamido-N-[(13S,16S)-13-[3-(diaminomethylideneamino)propyl]-16-(1H-indol-3-ylmethyl)-2,8,12,15,18-pentaoxo-1,7,11,14,17-pentazatetracyclo[17.8.0.03,7.021,26]heptacosa-21,23,25-trien-9-yl]-3-phenylpropanamide

(2S)-2-acetamido-N-[(13S,16S)-13-[3-(diaminomethylideneamino)propyl]-16-(1H-indol-3-ylmethyl)-2,8,12,15,18-pentaoxo-1,7,11,14,17-pentazatetracyclo[17.8.0.03,7.021,26]heptacosa-21,23,25-trien-9-yl]-3-phenylpropanamide (PubChem CID 11388859) has the molecular formula C46H55N11O7 and a molecular weight of 874.02 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[(13S,16S)-13-[3-(diaminomethylideneamino)propyl]-16-(1H-indol-3-ylmethyl)-2,8,12,15,18-pentaoxo-1,7,11,14,17-pentazatetracyclo[17.8.0.03,7.021,26]heptacosa-21,23,25-trien-9-yl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-acetamido-N-[(13S,16S)-13-[3-(diaminomethylideneamino)propyl]-16-(1H-indol-3-ylmethyl)-2,8,12,15,18-pentaoxo-1,7,11,14,17-pentazatetracyclo[17.8.0.03,7.021,26]heptacosa-21,23,25-trien-9-yl]-3-phenylpropanamide
• PubChem CID: 11388859
• Molecular Formula: C46H55N11O7
• Molecular Weight: 874.02 g/mol
• Exact Mass: 873.43
• IUPAC Name: (2S)-2-acetamido-N-[(13S,16S)-13-[3-(diaminomethylideneamino)propyl]-16-(1H-indol-3-ylmethyl)-2,8,12,15,18-pentaoxo-1,7,11,14,17-pentazatetracyclo[17.8.0.03,7.021,26]heptacosa-21,23,25-trien-9-yl]-3-phenylpropanamide
• SMILES: CC(=O)N[C@@H](Cc1ccccc1)C(=O)NC1CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)C2Cc3ccccc3CN2C(=O)C2CCCN2C1=O
• InChI: InChI=1S/C46H55N11O7/c1-27(58)52-35(21-28-11-3-2-4-12-28)41(60)55-37-25-51-40(59)34(17-9-19-49-46(47)48)53-42(61)36(22-31-24-50-33-16-8-7-15-32(31)33)54-43(62)39-23-29-13-5-6-14-30(29)26-57(39)45(64)38-18-10-20-56(38)44(37)63/h2-8,11-16,24,34-39,50H,9-10,17-23,25-26H2,1H3,(H,51,59)(H,52,58)(H,53,61)(H,54,62)(H,55,60)(H4,47,48,49)/t34-,35-,36-,37?,38?,39?/m0/s1
• InChIKey: GSYVLJUYAIINSH-ABKJGVMTSA-N
• XLogP: 0.04
• TPSA: 266.31 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	874.02
LogP ≤ 5	0.04
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-[(13S,16S)-13-[3-(diaminomethylideneamino)propyl]-16-(1H-indol-3-ylmethyl)-2,8,12,15,18-pentaoxo-1,7,11,14,17-pentazatetracyclo[17.8.0.03,7.021,26]heptacosa-21,23,25-trien-9-yl]-3-phenylpropanamide?

The IUPAC name of (2S)-2-acetamido-N-[(13S,16S)-13-[3-(diaminomethylideneamino)propyl]-16-(1H-indol-3-ylmethyl)-2,8,12,15,18-pentaoxo-1,7,11,14,17-pentazatetracyclo[17.8.0.03,7.021,26]heptacosa-21,23,25-trien-9-yl]-3-phenylpropanamide (CID 11388859) is (2S)-2-acetamido-N-[(13S,16S)-13-[3-(diaminomethylideneamino)propyl]-16-(1H-indol-3-ylmethyl)-2,8,12,15,18-pentaoxo-1,7,11,14,17-pentazatetracyclo[17.8.0.03,7.021,26]heptacosa-21,23,25-trien-9-yl]-3-phenylpropanamide.

What is the SMILES notation for (2S)-2-acetamido-N-[(13S,16S)-13-[3-(diaminomethylideneamino)propyl]-16-(1H-indol-3-ylmethyl)-2,8,12,15,18-pentaoxo-1,7,11,14,17-pentazatetracyclo[17.8.0.03,7.021,26]heptacosa-21,23,25-trien-9-yl]-3-phenylpropanamide?

The canonical SMILES for (2S)-2-acetamido-N-[(13S,16S)-13-[3-(diaminomethylideneamino)propyl]-16-(1H-indol-3-ylmethyl)-2,8,12,15,18-pentaoxo-1,7,11,14,17-pentazatetracyclo[17.8.0.03,7.021,26]heptacosa-21,23,25-trien-9-yl]-3-phenylpropanamide is CC(=O)N[C@@H](Cc1ccccc1)C(=O)NC1CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)C2Cc3ccccc3CN2C(=O)C2CCCN2C1=O.

What is the InChIKey of (2S)-2-acetamido-N-[(13S,16S)-13-[3-(diaminomethylideneamino)propyl]-16-(1H-indol-3-ylmethyl)-2,8,12,15,18-pentaoxo-1,7,11,14,17-pentazatetracyclo[17.8.0.03,7.021,26]heptacosa-21,23,25-trien-9-yl]-3-phenylpropanamide?

The InChIKey is GSYVLJUYAIINSH-ABKJGVMTSA-N. The full InChI is InChI=1S/C46H55N11O7/c1-27(58)52-35(21-28-11-3-2-4-12-28)41(60)55-37-25-51-40(59)34(17-9-19-49-46(47)48)53-42(61)36(22-31-24-50-33-16-8-7-15-32(31)33)54-43(62)39-23-29-13-5-6-14-30(29)26-57(39)45(64)38-18-10-20-56(38)44(37)63/h2-8,11-16,24,34-39,50H,9-10,17-23,25-26H2,1H3,(H,51,59)(H,52,58)(H,53,61)(H,54,62)(H,55,60)(H4,47,48,49)/t34-,35-,36-,37?,38?,39?/m0/s1.

What are the key properties of (2S)-2-acetamido-N-[(13S,16S)-13-[3-(diaminomethylideneamino)propyl]-16-(1H-indol-3-ylmethyl)-2,8,12,15,18-pentaoxo-1,7,11,14,17-pentazatetracyclo[17.8.0.03,7.021,26]heptacosa-21,23,25-trien-9-yl]-3-phenylpropanamide?

(2S)-2-acetamido-N-[(13S,16S)-13-[3-(diaminomethylideneamino)propyl]-16-(1H-indol-3-ylmethyl)-2,8,12,15,18-pentaoxo-1,7,11,14,17-pentazatetracyclo[17.8.0.03,7.021,26]heptacosa-21,23,25-trien-9-yl]-3-phenylpropanamide has a molecular weight of 874.02 g/mol, XLogP of 0.04, 11 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-acetamido-N-[(13S,16S)-13-[3-(diaminomethylideneamino)propyl]-16-(1H-indol-3-ylmethyl)-2,8,12,15,18-pentaoxo-1,7,11,14,17-pentazatetracyclo[17.8.0.03,7.021,26]heptacosa-21,23,25-trien-9-yl]-3-phenylpropanamide is sourced from PubChem (CID 11388859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).