(5R,8S,11S,14R,17S,20S)-8-benzyl-11,17-bis[3-(diaminomethylideneamino)propyl]-20-(3,3-diphenylpropanoylamino)-7,10,13,16,19-pentaoxo-14-(sulfanylmethyl)-3,22-dithia-6,9,12,15,18-pentazabicyclo[22.3.1]octacosa-1(27),24(28),25-triene-5-carboxamide

C53H69N13O7S3 — CID 122191116

About (5R,8S,11S,14R,17S,20S)-8-benzyl-11,17-bis[3-(diaminomethylideneamino)propyl]-20-(3,3-diphenylpropanoylamino)-7,10,13,16,19-pentaoxo-14-(sulfanylmethyl)-3,22-dithia-6,9,12,15,18-pentazabicyclo[22.3.1]octacosa-1(27),24(28),25-triene-5-carboxamide

(5R,8S,11S,14R,17S,20S)-8-benzyl-11,17-bis[3-(diaminomethylideneamino)propyl]-20-(3,3-diphenylpropanoylamino)-7,10,13,16,19-pentaoxo-14-(sulfanylmethyl)-3,22-dithia-6,9,12,15,18-pentazabicyclo[22.3.1]octacosa-1(27),24(28),25-triene-5-carboxamide (PubChem CID 122191116) has the molecular formula C53H69N13O7S3 and a molecular weight of 1096.42 g/mol. Its IUPAC name is (5R,8S,11S,14R,17S,20S)-8-benzyl-11,17-bis[3-(diaminomethylideneamino)propyl]-20-(3,3-diphenylpropanoylamino)-7,10,13,16,19-pentaoxo-14-(sulfanylmethyl)-3,22-dithia-6,9,12,15,18-pentazabicyclo[22.3.1]octacosa-1(27),24(28),25-triene-5-carboxamide.

Molecular Properties

• Compound Name: (5R,8S,11S,14R,17S,20S)-8-benzyl-11,17-bis[3-(diaminomethylideneamino)propyl]-20-(3,3-diphenylpropanoylamino)-7,10,13,16,19-pentaoxo-14-(sulfanylmethyl)-3,22-dithia-6,9,12,15,18-pentazabicyclo[22.3.1]octacosa-1(27),24(28),25-triene-5-carboxamide
• PubChem CID: 122191116
• Molecular Formula: C53H69N13O7S3
• Molecular Weight: 1096.42 g/mol
• Exact Mass: 1095.46
• IUPAC Name: (5R,8S,11S,14R,17S,20S)-8-benzyl-11,17-bis[3-(diaminomethylideneamino)propyl]-20-(3,3-diphenylpropanoylamino)-7,10,13,16,19-pentaoxo-14-(sulfanylmethyl)-3,22-dithia-6,9,12,15,18-pentazabicyclo[22.3.1]octacosa-1(27),24(28),25-triene-5-carboxamide
• SMILES: NC(=O)[C@@H]1CSCc2cccc(c2)CSC[C@@H](NC(=O)CC(c2ccccc2)c2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
• InChI: InChI=1S/C53H69N13O7S3/c54-46(68)43-31-75-29-34-15-10-16-35(25-34)30-76-32-44(61-45(67)27-38(36-17-6-2-7-18-36)37-19-8-3-9-20-37)51(73)63-40(22-12-24-60-53(57)58)48(70)65-42(28-74)50(72)62-39(21-11-23-59-52(55)56)47(69)64-41(49(71)66-43)26-33-13-4-1-5-14-33/h1-10,13-20,25,38-44,74H,11-12,21-24,26-32H2,(H2,54,68)(H,61,67)(H,62,72)(H,63,73)(H,64,69)(H,65,70)(H,66,71)(H4,55,56,59)(H4,57,58,60)/t39-,40-,41-,42-,43-,44+/m0/s1
• InChIKey: BAHMPQOLSPZLJH-GCXOEQSJSA-N
• XLogP: 1.06
• TPSA: 346.49 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1096.42
LogP ≤ 5	1.06
H-Bond Donors ≤ 5	12
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R,8S,11S,14R,17S,20S)-8-benzyl-11,17-bis[3-(diaminomethylideneamino)propyl]-20-(3,3-diphenylpropanoylamino)-7,10,13,16,19-pentaoxo-14-(sulfanylmethyl)-3,22-dithia-6,9,12,15,18-pentazabicyclo[22.3.1]octacosa-1(27),24(28),25-triene-5-carboxamide?

The IUPAC name of (5R,8S,11S,14R,17S,20S)-8-benzyl-11,17-bis[3-(diaminomethylideneamino)propyl]-20-(3,3-diphenylpropanoylamino)-7,10,13,16,19-pentaoxo-14-(sulfanylmethyl)-3,22-dithia-6,9,12,15,18-pentazabicyclo[22.3.1]octacosa-1(27),24(28),25-triene-5-carboxamide (CID 122191116) is (5R,8S,11S,14R,17S,20S)-8-benzyl-11,17-bis[3-(diaminomethylideneamino)propyl]-20-(3,3-diphenylpropanoylamino)-7,10,13,16,19-pentaoxo-14-(sulfanylmethyl)-3,22-dithia-6,9,12,15,18-pentazabicyclo[22.3.1]octacosa-1(27),24(28),25-triene-5-carboxamide.

What is the SMILES notation for (5R,8S,11S,14R,17S,20S)-8-benzyl-11,17-bis[3-(diaminomethylideneamino)propyl]-20-(3,3-diphenylpropanoylamino)-7,10,13,16,19-pentaoxo-14-(sulfanylmethyl)-3,22-dithia-6,9,12,15,18-pentazabicyclo[22.3.1]octacosa-1(27),24(28),25-triene-5-carboxamide?

The canonical SMILES for (5R,8S,11S,14R,17S,20S)-8-benzyl-11,17-bis[3-(diaminomethylideneamino)propyl]-20-(3,3-diphenylpropanoylamino)-7,10,13,16,19-pentaoxo-14-(sulfanylmethyl)-3,22-dithia-6,9,12,15,18-pentazabicyclo[22.3.1]octacosa-1(27),24(28),25-triene-5-carboxamide is NC(=O)[C@@H]1CSCc2cccc(c2)CSC[C@@H](NC(=O)CC(c2ccccc2)c2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1.

What is the InChIKey of (5R,8S,11S,14R,17S,20S)-8-benzyl-11,17-bis[3-(diaminomethylideneamino)propyl]-20-(3,3-diphenylpropanoylamino)-7,10,13,16,19-pentaoxo-14-(sulfanylmethyl)-3,22-dithia-6,9,12,15,18-pentazabicyclo[22.3.1]octacosa-1(27),24(28),25-triene-5-carboxamide?

The InChIKey is BAHMPQOLSPZLJH-GCXOEQSJSA-N. The full InChI is InChI=1S/C53H69N13O7S3/c54-46(68)43-31-75-29-34-15-10-16-35(25-34)30-76-32-44(61-45(67)27-38(36-17-6-2-7-18-36)37-19-8-3-9-20-37)51(73)63-40(22-12-24-60-53(57)58)48(70)65-42(28-74)50(72)62-39(21-11-23-59-52(55)56)47(69)64-41(49(71)66-43)26-33-13-4-1-5-14-33/h1-10,13-20,25,38-44,74H,11-12,21-24,26-32H2,(H2,54,68)(H,61,67)(H,62,72)(H,63,73)(H,64,69)(H,65,70)(H,66,71)(H4,55,56,59)(H4,57,58,60)/t39-,40-,41-,42-,43-,44+/m0/s1.

What are the key properties of (5R,8S,11S,14R,17S,20S)-8-benzyl-11,17-bis[3-(diaminomethylideneamino)propyl]-20-(3,3-diphenylpropanoylamino)-7,10,13,16,19-pentaoxo-14-(sulfanylmethyl)-3,22-dithia-6,9,12,15,18-pentazabicyclo[22.3.1]octacosa-1(27),24(28),25-triene-5-carboxamide?

(5R,8S,11S,14R,17S,20S)-8-benzyl-11,17-bis[3-(diaminomethylideneamino)propyl]-20-(3,3-diphenylpropanoylamino)-7,10,13,16,19-pentaoxo-14-(sulfanylmethyl)-3,22-dithia-6,9,12,15,18-pentazabicyclo[22.3.1]octacosa-1(27),24(28),25-triene-5-carboxamide has a molecular weight of 1096.42 g/mol, XLogP of 1.06, 17 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,8S,11S,14R,17S,20S)-8-benzyl-11,17-bis[3-(diaminomethylideneamino)propyl]-20-(3,3-diphenylpropanoylamino)-7,10,13,16,19-pentaoxo-14-(sulfanylmethyl)-3,22-dithia-6,9,12,15,18-pentazabicyclo[22.3.1]octacosa-1(27),24(28),25-triene-5-carboxamide is sourced from PubChem (CID 122191116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).