(3S,11S,14S,17S,20R,23S)-3-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-20-benzyl-17-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-2,5,13,16,19,22-hexaoxo-1,6,12,15,18,21-hexazabicyclo[21.3.0]hexacosane-11-carboxylic acid

C49H69N15O10 — CID 44595152

About (3S,11S,14S,17S,20R,23S)-3-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-20-benzyl-17-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-2,5,13,16,19,22-hexaoxo-1,6,12,15,18,21-hexazabicyclo[21.3.0]hexacosane-11-carboxylic acid

(3S,11S,14S,17S,20R,23S)-3-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-20-benzyl-17-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-2,5,13,16,19,22-hexaoxo-1,6,12,15,18,21-hexazabicyclo[21.3.0]hexacosane-11-carboxylic acid (PubChem CID 44595152) has the molecular formula C49H69N15O10 and a molecular weight of 1028.19 g/mol. Its IUPAC name is (3S,11S,14S,17S,20R,23S)-3-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-20-benzyl-17-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-2,5,13,16,19,22-hexaoxo-1,6,12,15,18,21-hexazabicyclo[21.3.0]hexacosane-11-carboxylic acid.

Molecular Properties

• Compound Name: (3S,11S,14S,17S,20R,23S)-3-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-20-benzyl-17-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-2,5,13,16,19,22-hexaoxo-1,6,12,15,18,21-hexazabicyclo[21.3.0]hexacosane-11-carboxylic acid
• PubChem CID: 44595152
• Molecular Formula: C49H69N15O10
• Molecular Weight: 1028.19 g/mol
• Exact Mass: 1027.54
• IUPAC Name: (3S,11S,14S,17S,20R,23S)-3-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-20-benzyl-17-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-2,5,13,16,19,22-hexaoxo-1,6,12,15,18,21-hexazabicyclo[21.3.0]hexacosane-11-carboxylic acid
• SMILES: CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]1CC(=O)NCCCC[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]2CCCN2C1=O
• InChI: InChI=1S/C49H69N15O10/c1-28(65)58-33(17-9-21-55-48(50)51)41(67)63-38-26-40(66)54-20-8-7-16-35(47(73)74)60-44(70)37(25-30-27-57-32-15-6-5-14-31(30)32)61-42(68)34(18-10-22-56-49(52)53)59-43(69)36(24-29-12-3-2-4-13-29)62-45(71)39-19-11-23-64(39)46(38)72/h2-6,12-15,27,33-39,57H,7-11,16-26H2,1H3,(H,54,66)(H,58,65)(H,59,69)(H,60,70)(H,61,68)(H,62,71)(H,63,67)(H,73,74)(H4,50,51,55)(H4,52,53,56)/t33-,34-,35-,36+,37-,38-,39-/m0/s1
• InChIKey: IHGALYVYMKPBRX-WNZMCKAXSA-N
• XLogP: -2.25
• TPSA: 405.90 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1028.19
LogP ≤ 5	-2.25
H-Bond Donors ≤ 5	13
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'}

Frequently Asked Questions

What is the IUPAC name of (3S,11S,14S,17S,20R,23S)-3-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-20-benzyl-17-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-2,5,13,16,19,22-hexaoxo-1,6,12,15,18,21-hexazabicyclo[21.3.0]hexacosane-11-carboxylic acid?

The IUPAC name of (3S,11S,14S,17S,20R,23S)-3-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-20-benzyl-17-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-2,5,13,16,19,22-hexaoxo-1,6,12,15,18,21-hexazabicyclo[21.3.0]hexacosane-11-carboxylic acid (CID 44595152) is (3S,11S,14S,17S,20R,23S)-3-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-20-benzyl-17-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-2,5,13,16,19,22-hexaoxo-1,6,12,15,18,21-hexazabicyclo[21.3.0]hexacosane-11-carboxylic acid.

What is the SMILES notation for (3S,11S,14S,17S,20R,23S)-3-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-20-benzyl-17-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-2,5,13,16,19,22-hexaoxo-1,6,12,15,18,21-hexazabicyclo[21.3.0]hexacosane-11-carboxylic acid?

The canonical SMILES for (3S,11S,14S,17S,20R,23S)-3-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-20-benzyl-17-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-2,5,13,16,19,22-hexaoxo-1,6,12,15,18,21-hexazabicyclo[21.3.0]hexacosane-11-carboxylic acid is CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]1CC(=O)NCCCC[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]2CCCN2C1=O.

What is the InChIKey of (3S,11S,14S,17S,20R,23S)-3-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-20-benzyl-17-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-2,5,13,16,19,22-hexaoxo-1,6,12,15,18,21-hexazabicyclo[21.3.0]hexacosane-11-carboxylic acid?

The InChIKey is IHGALYVYMKPBRX-WNZMCKAXSA-N. The full InChI is InChI=1S/C49H69N15O10/c1-28(65)58-33(17-9-21-55-48(50)51)41(67)63-38-26-40(66)54-20-8-7-16-35(47(73)74)60-44(70)37(25-30-27-57-32-15-6-5-14-31(30)32)61-42(68)34(18-10-22-56-49(52)53)59-43(69)36(24-29-12-3-2-4-13-29)62-45(71)39-19-11-23-64(39)46(38)72/h2-6,12-15,27,33-39,57H,7-11,16-26H2,1H3,(H,54,66)(H,58,65)(H,59,69)(H,60,70)(H,61,68)(H,62,71)(H,63,67)(H,73,74)(H4,50,51,55)(H4,52,53,56)/t33-,34-,35-,36+,37-,38-,39-/m0/s1.

What are the key properties of (3S,11S,14S,17S,20R,23S)-3-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-20-benzyl-17-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-2,5,13,16,19,22-hexaoxo-1,6,12,15,18,21-hexazabicyclo[21.3.0]hexacosane-11-carboxylic acid?

(3S,11S,14S,17S,20R,23S)-3-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-20-benzyl-17-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-2,5,13,16,19,22-hexaoxo-1,6,12,15,18,21-hexazabicyclo[21.3.0]hexacosane-11-carboxylic acid has a molecular weight of 1028.19 g/mol, XLogP of -2.25, 16 rotatable bonds, 13 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,11S,14S,17S,20R,23S)-3-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-20-benzyl-17-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-2,5,13,16,19,22-hexaoxo-1,6,12,15,18,21-hexazabicyclo[21.3.0]hexacosane-11-carboxylic acid is sourced from PubChem (CID 44595152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).