(2S,5R,8R,11R,14S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethyl)-5-[(3-chlorophenyl)methyl]-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,13-triazacyclotricosane-14-carboxamide

C51H73ClN14O9 — CID 59612164

About (2S,5R,8R,11R,14S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethyl)-5-[(3-chlorophenyl)methyl]-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,13-triazacyclotricosane-14-carboxamide

(2S,5R,8R,11R,14S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethyl)-5-[(3-chlorophenyl)methyl]-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,13-triazacyclotricosane-14-carboxamide (PubChem CID 59612164) has the molecular formula C51H73ClN14O9 and a molecular weight of 1061.69 g/mol. Its IUPAC name is (2S,5R,8R,11R,14S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethyl)-5-[(3-chlorophenyl)methyl]-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,13-triazacyclotricosane-14-carboxamide.

Molecular Properties

• Compound Name: (2S,5R,8R,11R,14S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethyl)-5-[(3-chlorophenyl)methyl]-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,13-triazacyclotricosane-14-carboxamide
• PubChem CID: 59612164
• Molecular Formula: C51H73ClN14O9
• Molecular Weight: 1061.69 g/mol
• Exact Mass: 1060.54
• IUPAC Name: (2S,5R,8R,11R,14S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethyl)-5-[(3-chlorophenyl)methyl]-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,13-triazacyclotricosane-14-carboxamide
• SMILES: CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]1CCC(=O)CCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)CC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@@H](Cc2cccc(Cl)c2)NC(=O)[C@H](CCN)NC1=O
• InChI: InChI=1S/C51H73ClN14O9/c1-29(67)62-39(16-8-22-60-51(57)58)47(73)64-40-18-17-35(68)12-2-4-15-38(45(54)71)63-46(72)32(25-33-28-61-37-14-5-3-13-36(33)37)27-43(69)31(10-7-21-59-50(55)56)26-44(70)42(24-30-9-6-11-34(52)23-30)66-49(75)41(19-20-53)65-48(40)74/h3,5-6,9,11,13-14,23,28,31-32,38-42,61H,2,4,7-8,10,12,15-22,24-27,53H2,1H3,(H2,54,71)(H,62,67)(H,63,72)(H,64,73)(H,65,74)(H,66,75)(H4,55,56,59)(H4,57,58,60)/t31-,32-,38+,39+,40+,41+,42-/m1/s1
• InChIKey: IOYUUBBKWFZDCD-AHYBXADXSA-N
• XLogP: 0.07
• TPSA: 410.41 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1061.69
LogP ≤ 5	0.07
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	12

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,5R,8R,11R,14S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethyl)-5-[(3-chlorophenyl)methyl]-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,13-triazacyclotricosane-14-carboxamide?

The IUPAC name of (2S,5R,8R,11R,14S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethyl)-5-[(3-chlorophenyl)methyl]-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,13-triazacyclotricosane-14-carboxamide (CID 59612164) is (2S,5R,8R,11R,14S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethyl)-5-[(3-chlorophenyl)methyl]-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,13-triazacyclotricosane-14-carboxamide.

What is the SMILES notation for (2S,5R,8R,11R,14S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethyl)-5-[(3-chlorophenyl)methyl]-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,13-triazacyclotricosane-14-carboxamide?

The canonical SMILES for (2S,5R,8R,11R,14S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethyl)-5-[(3-chlorophenyl)methyl]-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,13-triazacyclotricosane-14-carboxamide is CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]1CCC(=O)CCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)CC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@@H](Cc2cccc(Cl)c2)NC(=O)[C@H](CCN)NC1=O.

What is the InChIKey of (2S,5R,8R,11R,14S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethyl)-5-[(3-chlorophenyl)methyl]-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,13-triazacyclotricosane-14-carboxamide?

The InChIKey is IOYUUBBKWFZDCD-AHYBXADXSA-N. The full InChI is InChI=1S/C51H73ClN14O9/c1-29(67)62-39(16-8-22-60-51(57)58)47(73)64-40-18-17-35(68)12-2-4-15-38(45(54)71)63-46(72)32(25-33-28-61-37-14-5-3-13-36(33)37)27-43(69)31(10-7-21-59-50(55)56)26-44(70)42(24-30-9-6-11-34(52)23-30)66-49(75)41(19-20-53)65-48(40)74/h3,5-6,9,11,13-14,23,28,31-32,38-42,61H,2,4,7-8,10,12,15-22,24-27,53H2,1H3,(H2,54,71)(H,62,67)(H,63,72)(H,64,73)(H,65,74)(H,66,75)(H4,55,56,59)(H4,57,58,60)/t31-,32-,38+,39+,40+,41+,42-/m1/s1.

What are the key properties of (2S,5R,8R,11R,14S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethyl)-5-[(3-chlorophenyl)methyl]-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,13-triazacyclotricosane-14-carboxamide?

(2S,5R,8R,11R,14S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethyl)-5-[(3-chlorophenyl)methyl]-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,13-triazacyclotricosane-14-carboxamide has a molecular weight of 1061.69 g/mol, XLogP of 0.07, 18 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R,8R,11R,14S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethyl)-5-[(3-chlorophenyl)methyl]-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,13-triazacyclotricosane-14-carboxamide is sourced from PubChem (CID 59612164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).