(3R,9S,14R,20S,23S,26S,29S)-9-acetamido-20,26-bis[3-(diaminomethylideneamino)propyl]-23-(2-methylpropyl)-2,8,16,19,22,25,28-heptaoxo-5,11,12-trithia-1,7,15,18,21,24,27-heptazatricyclo[27.3.0.03,7]dotriacontane-14-carboxamide

C37H63N15O9S3 — CID 70693246

About (3R,9S,14R,20S,23S,26S,29S)-9-acetamido-20,26-bis[3-(diaminomethylideneamino)propyl]-23-(2-methylpropyl)-2,8,16,19,22,25,28-heptaoxo-5,11,12-trithia-1,7,15,18,21,24,27-heptazatricyclo[27.3.0.03,7]dotriacontane-14-carboxamide

(3R,9S,14R,20S,23S,26S,29S)-9-acetamido-20,26-bis[3-(diaminomethylideneamino)propyl]-23-(2-methylpropyl)-2,8,16,19,22,25,28-heptaoxo-5,11,12-trithia-1,7,15,18,21,24,27-heptazatricyclo[27.3.0.03,7]dotriacontane-14-carboxamide (PubChem CID 70693246) has the molecular formula C37H63N15O9S3 and a molecular weight of 958.21 g/mol. Its IUPAC name is (3R,9S,14R,20S,23S,26S,29S)-9-acetamido-20,26-bis[3-(diaminomethylideneamino)propyl]-23-(2-methylpropyl)-2,8,16,19,22,25,28-heptaoxo-5,11,12-trithia-1,7,15,18,21,24,27-heptazatricyclo[27.3.0.03,7]dotriacontane-14-carboxamide.

Molecular Properties

• Compound Name: (3R,9S,14R,20S,23S,26S,29S)-9-acetamido-20,26-bis[3-(diaminomethylideneamino)propyl]-23-(2-methylpropyl)-2,8,16,19,22,25,28-heptaoxo-5,11,12-trithia-1,7,15,18,21,24,27-heptazatricyclo[27.3.0.03,7]dotriacontane-14-carboxamide
• PubChem CID: 70693246
• Molecular Formula: C37H63N15O9S3
• Molecular Weight: 958.21 g/mol
• Exact Mass: 957.41
• IUPAC Name: (3R,9S,14R,20S,23S,26S,29S)-9-acetamido-20,26-bis[3-(diaminomethylideneamino)propyl]-23-(2-methylpropyl)-2,8,16,19,22,25,28-heptaoxo-5,11,12-trithia-1,7,15,18,21,24,27-heptazatricyclo[27.3.0.03,7]dotriacontane-14-carboxamide
• SMILES: CC(=O)N[C@@H]1CSSC[C@@H](C(N)=O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CSCN2C1=O
• InChI: InChI=1S/C37H63N15O9S3/c1-19(2)13-23-32(58)48-21(7-4-10-43-36(39)40)30(56)45-14-28(54)47-24(29(38)55)15-63-64-16-25(46-20(3)53)34(60)52-18-62-17-27(52)35(61)51-12-6-9-26(51)33(59)49-22(31(57)50-23)8-5-11-44-37(41)42/h19,21-27H,4-18H2,1-3H3,(H2,38,55)(H,45,56)(H,46,53)(H,47,54)(H,48,58)(H,49,59)(H,50,57)(H4,39,40,43)(H4,41,42,44)/t21-,22-,23-,24-,25+,26-,27-/m0/s1
• InChIKey: ALPTZNSNHLZHIW-QTDJDFFRSA-N
• XLogP: -4.53
• TPSA: 387.11 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	958.21
LogP ≤ 5	-4.53
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', '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 (3R,9S,14R,20S,23S,26S,29S)-9-acetamido-20,26-bis[3-(diaminomethylideneamino)propyl]-23-(2-methylpropyl)-2,8,16,19,22,25,28-heptaoxo-5,11,12-trithia-1,7,15,18,21,24,27-heptazatricyclo[27.3.0.03,7]dotriacontane-14-carboxamide?

The IUPAC name of (3R,9S,14R,20S,23S,26S,29S)-9-acetamido-20,26-bis[3-(diaminomethylideneamino)propyl]-23-(2-methylpropyl)-2,8,16,19,22,25,28-heptaoxo-5,11,12-trithia-1,7,15,18,21,24,27-heptazatricyclo[27.3.0.03,7]dotriacontane-14-carboxamide (CID 70693246) is (3R,9S,14R,20S,23S,26S,29S)-9-acetamido-20,26-bis[3-(diaminomethylideneamino)propyl]-23-(2-methylpropyl)-2,8,16,19,22,25,28-heptaoxo-5,11,12-trithia-1,7,15,18,21,24,27-heptazatricyclo[27.3.0.03,7]dotriacontane-14-carboxamide.

What is the SMILES notation for (3R,9S,14R,20S,23S,26S,29S)-9-acetamido-20,26-bis[3-(diaminomethylideneamino)propyl]-23-(2-methylpropyl)-2,8,16,19,22,25,28-heptaoxo-5,11,12-trithia-1,7,15,18,21,24,27-heptazatricyclo[27.3.0.03,7]dotriacontane-14-carboxamide?

The canonical SMILES for (3R,9S,14R,20S,23S,26S,29S)-9-acetamido-20,26-bis[3-(diaminomethylideneamino)propyl]-23-(2-methylpropyl)-2,8,16,19,22,25,28-heptaoxo-5,11,12-trithia-1,7,15,18,21,24,27-heptazatricyclo[27.3.0.03,7]dotriacontane-14-carboxamide is CC(=O)N[C@@H]1CSSC[C@@H](C(N)=O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CSCN2C1=O.

What is the InChIKey of (3R,9S,14R,20S,23S,26S,29S)-9-acetamido-20,26-bis[3-(diaminomethylideneamino)propyl]-23-(2-methylpropyl)-2,8,16,19,22,25,28-heptaoxo-5,11,12-trithia-1,7,15,18,21,24,27-heptazatricyclo[27.3.0.03,7]dotriacontane-14-carboxamide?

The InChIKey is ALPTZNSNHLZHIW-QTDJDFFRSA-N. The full InChI is InChI=1S/C37H63N15O9S3/c1-19(2)13-23-32(58)48-21(7-4-10-43-36(39)40)30(56)45-14-28(54)47-24(29(38)55)15-63-64-16-25(46-20(3)53)34(60)52-18-62-17-27(52)35(61)51-12-6-9-26(51)33(59)49-22(31(57)50-23)8-5-11-44-37(41)42/h19,21-27H,4-18H2,1-3H3,(H2,38,55)(H,45,56)(H,46,53)(H,47,54)(H,48,58)(H,49,59)(H,50,57)(H4,39,40,43)(H4,41,42,44)/t21-,22-,23-,24-,25+,26-,27-/m0/s1.

What are the key properties of (3R,9S,14R,20S,23S,26S,29S)-9-acetamido-20,26-bis[3-(diaminomethylideneamino)propyl]-23-(2-methylpropyl)-2,8,16,19,22,25,28-heptaoxo-5,11,12-trithia-1,7,15,18,21,24,27-heptazatricyclo[27.3.0.03,7]dotriacontane-14-carboxamide?

(3R,9S,14R,20S,23S,26S,29S)-9-acetamido-20,26-bis[3-(diaminomethylideneamino)propyl]-23-(2-methylpropyl)-2,8,16,19,22,25,28-heptaoxo-5,11,12-trithia-1,7,15,18,21,24,27-heptazatricyclo[27.3.0.03,7]dotriacontane-14-carboxamide has a molecular weight of 958.21 g/mol, XLogP of -4.53, 12 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,9S,14R,20S,23S,26S,29S)-9-acetamido-20,26-bis[3-(diaminomethylideneamino)propyl]-23-(2-methylpropyl)-2,8,16,19,22,25,28-heptaoxo-5,11,12-trithia-1,7,15,18,21,24,27-heptazatricyclo[27.3.0.03,7]dotriacontane-14-carboxamide is sourced from PubChem (CID 70693246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).