(2S,5R,8R,11R,14S,22S)-22-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-3-ium-3-ylmethyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,17,23-hexaoxo-1,4,13-triazacyclotricosane-14-carboxamide

C53H74N13O9+ — CID 159278135

About (2S,5R,8R,11R,14S,22S)-22-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-3-ium-3-ylmethyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,17,23-hexaoxo-1,4,13-triazacyclotricosane-14-carboxamide

(2S,5R,8R,11R,14S,22S)-22-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-3-ium-3-ylmethyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,17,23-hexaoxo-1,4,13-triazacyclotricosane-14-carboxamide (PubChem CID 159278135) has the molecular formula C53H74N13O9+ and a molecular weight of 1037.26 g/mol. Its IUPAC name is (2S,5R,8R,11R,14S,22S)-22-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-3-ium-3-ylmethyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,17,23-hexaoxo-1,4,13-triazacyclotricosane-14-carboxamide.

Molecular Properties

• Compound Name: (2S,5R,8R,11R,14S,22S)-22-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-3-ium-3-ylmethyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,17,23-hexaoxo-1,4,13-triazacyclotricosane-14-carboxamide
• PubChem CID: 159278135
• Molecular Formula: C53H74N13O9+
• Molecular Weight: 1037.26 g/mol
• Exact Mass: 1036.57
• IUPAC Name: (2S,5R,8R,11R,14S,22S)-22-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-3-ium-3-ylmethyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,17,23-hexaoxo-1,4,13-triazacyclotricosane-14-carboxamide
• SMILES: CC(=O)N[C@@H](CCCCN)C(=O)N[C@H]1CCCCC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)CC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C[n+]2cc[nH]c2)NC1=O
• InChI: InChI=1S/C53H73N13O9/c1-33(67)61-42(19-9-10-22-54)50(73)63-43-18-7-5-15-38(68)20-21-41(48(55)71)62-49(72)36(27-37-30-60-40-17-8-6-16-39(37)40)29-46(69)35(14-11-23-59-53(56)57)28-47(70)44(26-34-12-3-2-4-13-34)64-52(75)45(65-51(43)74)31-66-25-24-58-32-66/h2-4,6,8,12-13,16-17,24-25,30,32,35-36,41-45,60H,5,7,9-11,14-15,18-23,26-29,31,54H2,1H3,(H11,55,56,57,59,61,62,63,64,65,67,71,72,73,74,75)/p+1/t35-,36-,41+,42+,43+,44-,45+/m1/s1
• InChIKey: ULSHWTJCTQCYEC-MCEKJYDGSA-O
• XLogP: 0.45
• TPSA: 365.68 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1037.26
LogP ≤ 5	0.45
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	11

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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,5R,8R,11R,14S,22S)-22-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-3-ium-3-ylmethyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,17,23-hexaoxo-1,4,13-triazacyclotricosane-14-carboxamide?

The IUPAC name of (2S,5R,8R,11R,14S,22S)-22-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-3-ium-3-ylmethyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,17,23-hexaoxo-1,4,13-triazacyclotricosane-14-carboxamide (CID 159278135) is (2S,5R,8R,11R,14S,22S)-22-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-3-ium-3-ylmethyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,17,23-hexaoxo-1,4,13-triazacyclotricosane-14-carboxamide.

What is the SMILES notation for (2S,5R,8R,11R,14S,22S)-22-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-3-ium-3-ylmethyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,17,23-hexaoxo-1,4,13-triazacyclotricosane-14-carboxamide?

The canonical SMILES for (2S,5R,8R,11R,14S,22S)-22-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-3-ium-3-ylmethyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,17,23-hexaoxo-1,4,13-triazacyclotricosane-14-carboxamide is CC(=O)N[C@@H](CCCCN)C(=O)N[C@H]1CCCCC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)CC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C[n+]2cc[nH]c2)NC1=O.

What is the InChIKey of (2S,5R,8R,11R,14S,22S)-22-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-3-ium-3-ylmethyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,17,23-hexaoxo-1,4,13-triazacyclotricosane-14-carboxamide?

The InChIKey is ULSHWTJCTQCYEC-MCEKJYDGSA-O. The full InChI is InChI=1S/C53H73N13O9/c1-33(67)61-42(19-9-10-22-54)50(73)63-43-18-7-5-15-38(68)20-21-41(48(55)71)62-49(72)36(27-37-30-60-40-17-8-6-16-39(37)40)29-46(69)35(14-11-23-59-53(56)57)28-47(70)44(26-34-12-3-2-4-13-34)64-52(75)45(65-51(43)74)31-66-25-24-58-32-66/h2-4,6,8,12-13,16-17,24-25,30,32,35-36,41-45,60H,5,7,9-11,14-15,18-23,26-29,31,54H2,1H3,(H11,55,56,57,59,61,62,63,64,65,67,71,72,73,74,75)/p+1/t35-,36-,41+,42+,43+,44-,45+/m1/s1.

What are the key properties of (2S,5R,8R,11R,14S,22S)-22-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-3-ium-3-ylmethyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,17,23-hexaoxo-1,4,13-triazacyclotricosane-14-carboxamide?

(2S,5R,8R,11R,14S,22S)-22-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-3-ium-3-ylmethyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,17,23-hexaoxo-1,4,13-triazacyclotricosane-14-carboxamide has a molecular weight of 1037.26 g/mol, XLogP of 0.45, 18 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R,8R,11R,14S,22S)-22-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-3-ium-3-ylmethyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,17,23-hexaoxo-1,4,13-triazacyclotricosane-14-carboxamide is sourced from PubChem (CID 159278135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).