(2S)-2-acetamido-N-[(3S,9S,15S,18S,21S,23S,28S)-15-[3-(diaminomethylideneamino)propyl]-18-(1H-indol-3-ylmethyl)-2,8,14,17,20-pentaoxo-1,7,13,16,19-pentazatetracyclo[19.7.0.03,7.023,28]octacosan-9-yl]-3-phenylpropanamide

C47H63N11O7 — CID 10485903

About (2S)-2-acetamido-N-[(3S,9S,15S,18S,21S,23S,28S)-15-[3-(diaminomethylideneamino)propyl]-18-(1H-indol-3-ylmethyl)-2,8,14,17,20-pentaoxo-1,7,13,16,19-pentazatetracyclo[19.7.0.03,7.023,28]octacosan-9-yl]-3-phenylpropanamide

(2S)-2-acetamido-N-[(3S,9S,15S,18S,21S,23S,28S)-15-[3-(diaminomethylideneamino)propyl]-18-(1H-indol-3-ylmethyl)-2,8,14,17,20-pentaoxo-1,7,13,16,19-pentazatetracyclo[19.7.0.03,7.023,28]octacosan-9-yl]-3-phenylpropanamide (PubChem CID 10485903) has the molecular formula C47H63N11O7 and a molecular weight of 894.09 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[(3S,9S,15S,18S,21S,23S,28S)-15-[3-(diaminomethylideneamino)propyl]-18-(1H-indol-3-ylmethyl)-2,8,14,17,20-pentaoxo-1,7,13,16,19-pentazatetracyclo[19.7.0.03,7.023,28]octacosan-9-yl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-acetamido-N-[(3S,9S,15S,18S,21S,23S,28S)-15-[3-(diaminomethylideneamino)propyl]-18-(1H-indol-3-ylmethyl)-2,8,14,17,20-pentaoxo-1,7,13,16,19-pentazatetracyclo[19.7.0.03,7.023,28]octacosan-9-yl]-3-phenylpropanamide
• PubChem CID: 10485903
• Molecular Formula: C47H63N11O7
• Molecular Weight: 894.09 g/mol
• Exact Mass: 893.49
• IUPAC Name: (2S)-2-acetamido-N-[(3S,9S,15S,18S,21S,23S,28S)-15-[3-(diaminomethylideneamino)propyl]-18-(1H-indol-3-ylmethyl)-2,8,14,17,20-pentaoxo-1,7,13,16,19-pentazatetracyclo[19.7.0.03,7.023,28]octacosan-9-yl]-3-phenylpropanamide
• SMILES: CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2C[C@@H]3CCCC[C@@H]3N2C(=O)[C@@H]2CCCN2C1=O
• InChI: InChI=1S/C47H63N11O7/c1-28(59)53-36(24-29-12-3-2-4-13-29)42(61)55-35-18-10-21-50-41(60)34(17-9-22-51-47(48)49)54-43(62)37(25-31-27-52-33-16-7-6-15-32(31)33)56-44(63)40-26-30-14-5-8-19-38(30)58(40)46(65)39-20-11-23-57(39)45(35)64/h2-4,6-7,12-13,15-16,27,30,34-40,52H,5,8-11,14,17-26H2,1H3,(H,50,60)(H,53,59)(H,54,62)(H,55,61)(H,56,63)(H4,48,49,51)/t30-,34-,35-,36-,37-,38-,39-,40-/m0/s1
• InChIKey: RMCLZZVXJJVGBW-FTSPKJONSA-N
• XLogP: 1.03
• TPSA: 266.31 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	894.09
LogP ≤ 5	1.03
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-[(3S,9S,15S,18S,21S,23S,28S)-15-[3-(diaminomethylideneamino)propyl]-18-(1H-indol-3-ylmethyl)-2,8,14,17,20-pentaoxo-1,7,13,16,19-pentazatetracyclo[19.7.0.03,7.023,28]octacosan-9-yl]-3-phenylpropanamide?

The IUPAC name of (2S)-2-acetamido-N-[(3S,9S,15S,18S,21S,23S,28S)-15-[3-(diaminomethylideneamino)propyl]-18-(1H-indol-3-ylmethyl)-2,8,14,17,20-pentaoxo-1,7,13,16,19-pentazatetracyclo[19.7.0.03,7.023,28]octacosan-9-yl]-3-phenylpropanamide (CID 10485903) is (2S)-2-acetamido-N-[(3S,9S,15S,18S,21S,23S,28S)-15-[3-(diaminomethylideneamino)propyl]-18-(1H-indol-3-ylmethyl)-2,8,14,17,20-pentaoxo-1,7,13,16,19-pentazatetracyclo[19.7.0.03,7.023,28]octacosan-9-yl]-3-phenylpropanamide.

What is the SMILES notation for (2S)-2-acetamido-N-[(3S,9S,15S,18S,21S,23S,28S)-15-[3-(diaminomethylideneamino)propyl]-18-(1H-indol-3-ylmethyl)-2,8,14,17,20-pentaoxo-1,7,13,16,19-pentazatetracyclo[19.7.0.03,7.023,28]octacosan-9-yl]-3-phenylpropanamide?

The canonical SMILES for (2S)-2-acetamido-N-[(3S,9S,15S,18S,21S,23S,28S)-15-[3-(diaminomethylideneamino)propyl]-18-(1H-indol-3-ylmethyl)-2,8,14,17,20-pentaoxo-1,7,13,16,19-pentazatetracyclo[19.7.0.03,7.023,28]octacosan-9-yl]-3-phenylpropanamide is CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2C[C@@H]3CCCC[C@@H]3N2C(=O)[C@@H]2CCCN2C1=O.

What is the InChIKey of (2S)-2-acetamido-N-[(3S,9S,15S,18S,21S,23S,28S)-15-[3-(diaminomethylideneamino)propyl]-18-(1H-indol-3-ylmethyl)-2,8,14,17,20-pentaoxo-1,7,13,16,19-pentazatetracyclo[19.7.0.03,7.023,28]octacosan-9-yl]-3-phenylpropanamide?

The InChIKey is RMCLZZVXJJVGBW-FTSPKJONSA-N. The full InChI is InChI=1S/C47H63N11O7/c1-28(59)53-36(24-29-12-3-2-4-13-29)42(61)55-35-18-10-21-50-41(60)34(17-9-22-51-47(48)49)54-43(62)37(25-31-27-52-33-16-7-6-15-32(31)33)56-44(63)40-26-30-14-5-8-19-38(30)58(40)46(65)39-20-11-23-57(39)45(35)64/h2-4,6-7,12-13,15-16,27,30,34-40,52H,5,8-11,14,17-26H2,1H3,(H,50,60)(H,53,59)(H,54,62)(H,55,61)(H,56,63)(H4,48,49,51)/t30-,34-,35-,36-,37-,38-,39-,40-/m0/s1.

What are the key properties of (2S)-2-acetamido-N-[(3S,9S,15S,18S,21S,23S,28S)-15-[3-(diaminomethylideneamino)propyl]-18-(1H-indol-3-ylmethyl)-2,8,14,17,20-pentaoxo-1,7,13,16,19-pentazatetracyclo[19.7.0.03,7.023,28]octacosan-9-yl]-3-phenylpropanamide?

(2S)-2-acetamido-N-[(3S,9S,15S,18S,21S,23S,28S)-15-[3-(diaminomethylideneamino)propyl]-18-(1H-indol-3-ylmethyl)-2,8,14,17,20-pentaoxo-1,7,13,16,19-pentazatetracyclo[19.7.0.03,7.023,28]octacosan-9-yl]-3-phenylpropanamide has a molecular weight of 894.09 g/mol, XLogP of 1.03, 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-[(3S,9S,15S,18S,21S,23S,28S)-15-[3-(diaminomethylideneamino)propyl]-18-(1H-indol-3-ylmethyl)-2,8,14,17,20-pentaoxo-1,7,13,16,19-pentazatetracyclo[19.7.0.03,7.023,28]octacosan-9-yl]-3-phenylpropanamide is sourced from PubChem (CID 10485903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).