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

C46H62N10O9 — CID 152836723

About (2S,5R,8R,11R,14S,22S)-22-acetamido-2-(3-amino-3-oxopropyl)-5-benzyl-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-acetamido-2-(3-amino-3-oxopropyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,13-triazacyclotricosane-14-carboxamide (PubChem CID 152836723) has the molecular formula C46H62N10O9 and a molecular weight of 899.06 g/mol. Its IUPAC name is (2S,5R,8R,11R,14S,22S)-22-acetamido-2-(3-amino-3-oxopropyl)-5-benzyl-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-acetamido-2-(3-amino-3-oxopropyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,13-triazacyclotricosane-14-carboxamide
• PubChem CID: 152836723
• Molecular Formula: C46H62N10O9
• Molecular Weight: 899.06 g/mol
• Exact Mass: 898.47
• IUPAC Name: (2S,5R,8R,11R,14S,22S)-22-acetamido-2-(3-amino-3-oxopropyl)-5-benzyl-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]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](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O
• InChI: InChI=1S/C46H62N10O9/c1-27(57)53-36-18-17-32(58)13-5-7-16-35(42(48)62)54-43(63)30(23-31-26-52-34-15-8-6-14-33(31)34)25-39(59)29(12-9-21-51-46(49)50)24-40(60)38(22-28-10-3-2-4-11-28)56-45(65)37(55-44(36)64)19-20-41(47)61/h2-4,6,8,10-11,14-15,26,29-30,35-38,52H,5,7,9,12-13,16-25H2,1H3,(H2,47,61)(H2,48,62)(H,53,57)(H,54,63)(H,55,64)(H,56,65)(H4,49,50,51)/t29-,30-,35+,36+,37+,38-/m1/s1
• InChIKey: SXRFSXPKQVGOFO-VVVKPLMMSA-N
• XLogP: 0.79
• TPSA: 333.98 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	899.06
LogP ≤ 5	0.79
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	10

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-acetamido-2-(3-amino-3-oxopropyl)-5-benzyl-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-acetamido-2-(3-amino-3-oxopropyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,13-triazacyclotricosane-14-carboxamide (CID 152836723) is (2S,5R,8R,11R,14S,22S)-22-acetamido-2-(3-amino-3-oxopropyl)-5-benzyl-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-acetamido-2-(3-amino-3-oxopropyl)-5-benzyl-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-acetamido-2-(3-amino-3-oxopropyl)-5-benzyl-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]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](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O.

What is the InChIKey of (2S,5R,8R,11R,14S,22S)-22-acetamido-2-(3-amino-3-oxopropyl)-5-benzyl-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 SXRFSXPKQVGOFO-VVVKPLMMSA-N. The full InChI is InChI=1S/C46H62N10O9/c1-27(57)53-36-18-17-32(58)13-5-7-16-35(42(48)62)54-43(63)30(23-31-26-52-34-15-8-6-14-33(31)34)25-39(59)29(12-9-21-51-46(49)50)24-40(60)38(22-28-10-3-2-4-11-28)56-45(65)37(55-44(36)64)19-20-41(47)61/h2-4,6,8,10-11,14-15,26,29-30,35-38,52H,5,7,9,12-13,16-25H2,1H3,(H2,47,61)(H2,48,62)(H,53,57)(H,54,63)(H,55,64)(H,56,65)(H4,49,50,51)/t29-,30-,35+,36+,37+,38-/m1/s1.

What are the key properties of (2S,5R,8R,11R,14S,22S)-22-acetamido-2-(3-amino-3-oxopropyl)-5-benzyl-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-acetamido-2-(3-amino-3-oxopropyl)-5-benzyl-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 899.06 g/mol, XLogP of 0.79, 13 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R,8R,11R,14S,22S)-22-acetamido-2-(3-amino-3-oxopropyl)-5-benzyl-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 152836723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).