(2S,5R,8S,11S,14S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,18,23-hexaoxo-1,4,7,10,13,17-hexazacyclotricosane-14-carboxylic acid

C48H70N16O10 — CID 88590644

About (2S,5R,8S,11S,14S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,18,23-hexaoxo-1,4,7,10,13,17-hexazacyclotricosane-14-carboxylic acid

(2S,5R,8S,11S,14S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,18,23-hexaoxo-1,4,7,10,13,17-hexazacyclotricosane-14-carboxylic acid (PubChem CID 88590644) has the molecular formula C48H70N16O10 and a molecular weight of 1031.19 g/mol. Its IUPAC name is (2S,5R,8S,11S,14S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,18,23-hexaoxo-1,4,7,10,13,17-hexazacyclotricosane-14-carboxylic acid.

Molecular Properties

• Compound Name: (2S,5R,8S,11S,14S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,18,23-hexaoxo-1,4,7,10,13,17-hexazacyclotricosane-14-carboxylic acid
• PubChem CID: 88590644
• Molecular Formula: C48H70N16O10
• Molecular Weight: 1031.19 g/mol
• Exact Mass: 1030.55
• IUPAC Name: (2S,5R,8S,11S,14S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,18,23-hexaoxo-1,4,7,10,13,17-hexazacyclotricosane-14-carboxylic acid
• SMILES: CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]1CCCC(=O)NCC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O
• InChI: InChI=1S/C48H70N16O10/c1-27(65)58-32(15-8-21-55-47(50)51)40(67)59-33-14-7-17-39(66)54-23-19-36(46(73)74)62-45(72)38(25-29-26-57-31-13-6-5-12-30(29)31)64-42(69)34(16-9-22-56-48(52)53)60-44(71)37(24-28-10-3-2-4-11-28)63-43(70)35(18-20-49)61-41(33)68/h2-6,10-13,26,32-38,57H,7-9,14-25,49H2,1H3,(H,54,66)(H,58,65)(H,59,67)(H,60,71)(H,61,68)(H,62,72)(H,63,70)(H,64,69)(H,73,74)(H4,50,51,55)(H4,52,53,56)/t32-,33-,34-,35-,36-,37+,38-/m0/s1
• InChIKey: JGDTVTRUEXRQQO-IQSCWYJSSA-N
• XLogP: -3.40
• TPSA: 440.71 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1031.19
LogP ≤ 5	-3.40
H-Bond Donors ≤ 5	15
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,8S,11S,14S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,18,23-hexaoxo-1,4,7,10,13,17-hexazacyclotricosane-14-carboxylic acid?

The IUPAC name of (2S,5R,8S,11S,14S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,18,23-hexaoxo-1,4,7,10,13,17-hexazacyclotricosane-14-carboxylic acid (CID 88590644) is (2S,5R,8S,11S,14S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,18,23-hexaoxo-1,4,7,10,13,17-hexazacyclotricosane-14-carboxylic acid.

What is the SMILES notation for (2S,5R,8S,11S,14S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,18,23-hexaoxo-1,4,7,10,13,17-hexazacyclotricosane-14-carboxylic acid?

The canonical SMILES for (2S,5R,8S,11S,14S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,18,23-hexaoxo-1,4,7,10,13,17-hexazacyclotricosane-14-carboxylic acid is CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]1CCCC(=O)NCC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O.

What is the InChIKey of (2S,5R,8S,11S,14S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,18,23-hexaoxo-1,4,7,10,13,17-hexazacyclotricosane-14-carboxylic acid?

The InChIKey is JGDTVTRUEXRQQO-IQSCWYJSSA-N. The full InChI is InChI=1S/C48H70N16O10/c1-27(65)58-32(15-8-21-55-47(50)51)40(67)59-33-14-7-17-39(66)54-23-19-36(46(73)74)62-45(72)38(25-29-26-57-31-13-6-5-12-30(29)31)64-42(69)34(16-9-22-56-48(52)53)60-44(71)37(24-28-10-3-2-4-11-28)63-43(70)35(18-20-49)61-41(33)68/h2-6,10-13,26,32-38,57H,7-9,14-25,49H2,1H3,(H,54,66)(H,58,65)(H,59,67)(H,60,71)(H,61,68)(H,62,72)(H,63,70)(H,64,69)(H,73,74)(H4,50,51,55)(H4,52,53,56)/t32-,33-,34-,35-,36-,37+,38-/m0/s1.

What are the key properties of (2S,5R,8S,11S,14S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,18,23-hexaoxo-1,4,7,10,13,17-hexazacyclotricosane-14-carboxylic acid?

(2S,5R,8S,11S,14S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,18,23-hexaoxo-1,4,7,10,13,17-hexazacyclotricosane-14-carboxylic acid has a molecular weight of 1031.19 g/mol, XLogP of -3.40, 18 rotatable bonds, 15 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R,8S,11S,14S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,18,23-hexaoxo-1,4,7,10,13,17-hexazacyclotricosane-14-carboxylic acid is sourced from PubChem (CID 88590644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).