(8S,11S,14R,17R,20S)-20-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-14-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-(1H-indol-3-ylmethyl)-17,21,21-trimethyl-7,10,13,16,19-pentaoxo-1,2-dithia-6,9,12,15,18-pentazacyclohenicosane-5-carboxylic acid

C46H66N14O9S2 — CID 86276052

About (8S,11S,14R,17R,20S)-20-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-14-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-(1H-indol-3-ylmethyl)-17,21,21-trimethyl-7,10,13,16,19-pentaoxo-1,2-dithia-6,9,12,15,18-pentazacyclohenicosane-5-carboxylic acid

(8S,11S,14R,17R,20S)-20-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-14-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-(1H-indol-3-ylmethyl)-17,21,21-trimethyl-7,10,13,16,19-pentaoxo-1,2-dithia-6,9,12,15,18-pentazacyclohenicosane-5-carboxylic acid (PubChem CID 86276052) has the molecular formula C46H66N14O9S2 and a molecular weight of 1023.26 g/mol. Its IUPAC name is (8S,11S,14R,17R,20S)-20-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-14-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-(1H-indol-3-ylmethyl)-17,21,21-trimethyl-7,10,13,16,19-pentaoxo-1,2-dithia-6,9,12,15,18-pentazacyclohenicosane-5-carboxylic acid.

Molecular Properties

• Compound Name: (8S,11S,14R,17R,20S)-20-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-14-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-(1H-indol-3-ylmethyl)-17,21,21-trimethyl-7,10,13,16,19-pentaoxo-1,2-dithia-6,9,12,15,18-pentazacyclohenicosane-5-carboxylic acid
• PubChem CID: 86276052
• Molecular Formula: C46H66N14O9S2
• Molecular Weight: 1023.26 g/mol
• Exact Mass: 1022.46
• IUPAC Name: (8S,11S,14R,17R,20S)-20-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-14-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-(1H-indol-3-ylmethyl)-17,21,21-trimethyl-7,10,13,16,19-pentaoxo-1,2-dithia-6,9,12,15,18-pentazacyclohenicosane-5-carboxylic acid
• SMILES: CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]1C(=O)N[C@H](C)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NC(C(=O)O)CCSSC1(C)C
• InChI: InChI=1S/C46H66N14O9S2/c1-25-37(62)58-34(22-27-12-6-5-7-13-27)40(65)56-32(17-11-20-52-45(49)50)38(63)59-35(23-28-24-53-30-15-9-8-14-29(28)30)41(66)57-33(43(68)69)18-21-70-71-46(3,4)36(42(67)54-25)60-39(64)31(55-26(2)61)16-10-19-51-44(47)48/h5-9,12-15,24-25,31-36,53H,10-11,16-23H2,1-4H3,(H,54,67)(H,55,61)(H,56,65)(H,57,66)(H,58,62)(H,59,63)(H,60,64)(H,68,69)(H4,47,48,51)(H4,49,50,52)/t25-,31+,32+,33?,34-,35+,36+/m1/s1
• InChIKey: LNYCTFQJFISJOE-BXPGUXEJSA-N
• XLogP: -0.86
• TPSA: 385.59 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1023.26
LogP ≤ 5	-0.86
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	12

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 (8S,11S,14R,17R,20S)-20-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-14-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-(1H-indol-3-ylmethyl)-17,21,21-trimethyl-7,10,13,16,19-pentaoxo-1,2-dithia-6,9,12,15,18-pentazacyclohenicosane-5-carboxylic acid?

The IUPAC name of (8S,11S,14R,17R,20S)-20-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-14-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-(1H-indol-3-ylmethyl)-17,21,21-trimethyl-7,10,13,16,19-pentaoxo-1,2-dithia-6,9,12,15,18-pentazacyclohenicosane-5-carboxylic acid (CID 86276052) is (8S,11S,14R,17R,20S)-20-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-14-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-(1H-indol-3-ylmethyl)-17,21,21-trimethyl-7,10,13,16,19-pentaoxo-1,2-dithia-6,9,12,15,18-pentazacyclohenicosane-5-carboxylic acid.

What is the SMILES notation for (8S,11S,14R,17R,20S)-20-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-14-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-(1H-indol-3-ylmethyl)-17,21,21-trimethyl-7,10,13,16,19-pentaoxo-1,2-dithia-6,9,12,15,18-pentazacyclohenicosane-5-carboxylic acid?

The canonical SMILES for (8S,11S,14R,17R,20S)-20-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-14-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-(1H-indol-3-ylmethyl)-17,21,21-trimethyl-7,10,13,16,19-pentaoxo-1,2-dithia-6,9,12,15,18-pentazacyclohenicosane-5-carboxylic acid is CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]1C(=O)N[C@H](C)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NC(C(=O)O)CCSSC1(C)C.

What is the InChIKey of (8S,11S,14R,17R,20S)-20-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-14-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-(1H-indol-3-ylmethyl)-17,21,21-trimethyl-7,10,13,16,19-pentaoxo-1,2-dithia-6,9,12,15,18-pentazacyclohenicosane-5-carboxylic acid?

The InChIKey is LNYCTFQJFISJOE-BXPGUXEJSA-N. The full InChI is InChI=1S/C46H66N14O9S2/c1-25-37(62)58-34(22-27-12-6-5-7-13-27)40(65)56-32(17-11-20-52-45(49)50)38(63)59-35(23-28-24-53-30-15-9-8-14-29(28)30)41(66)57-33(43(68)69)18-21-70-71-46(3,4)36(42(67)54-25)60-39(64)31(55-26(2)61)16-10-19-51-44(47)48/h5-9,12-15,24-25,31-36,53H,10-11,16-23H2,1-4H3,(H,54,67)(H,55,61)(H,56,65)(H,57,66)(H,58,62)(H,59,63)(H,60,64)(H,68,69)(H4,47,48,51)(H4,49,50,52)/t25-,31+,32+,33?,34-,35+,36+/m1/s1.

What are the key properties of (8S,11S,14R,17R,20S)-20-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-14-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-(1H-indol-3-ylmethyl)-17,21,21-trimethyl-7,10,13,16,19-pentaoxo-1,2-dithia-6,9,12,15,18-pentazacyclohenicosane-5-carboxylic acid?

(8S,11S,14R,17R,20S)-20-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-14-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-(1H-indol-3-ylmethyl)-17,21,21-trimethyl-7,10,13,16,19-pentaoxo-1,2-dithia-6,9,12,15,18-pentazacyclohenicosane-5-carboxylic acid has a molecular weight of 1023.26 g/mol, XLogP of -0.86, 16 rotatable bonds, 13 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S,14R,17R,20S)-20-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-14-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-(1H-indol-3-ylmethyl)-17,21,21-trimethyl-7,10,13,16,19-pentaoxo-1,2-dithia-6,9,12,15,18-pentazacyclohenicosane-5-carboxylic acid is sourced from PubChem (CID 86276052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).