(7S,10R,13R)-N-[(2S)-5-(1-aminoethylideneamino)-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-10-(1H-indol-3-ylmethyl)-9,12-dioxo-13-(2-oxopropyl)-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),15,18-triene-7-carboxamide

C43H49N7O6S — CID 167650414

About (7S,10R,13R)-N-[(2S)-5-(1-aminoethylideneamino)-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-10-(1H-indol-3-ylmethyl)-9,12-dioxo-13-(2-oxopropyl)-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),15,18-triene-7-carboxamide

(7S,10R,13R)-N-[(2S)-5-(1-aminoethylideneamino)-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-10-(1H-indol-3-ylmethyl)-9,12-dioxo-13-(2-oxopropyl)-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),15,18-triene-7-carboxamide (PubChem CID 167650414) has the molecular formula C43H49N7O6S and a molecular weight of 791.98 g/mol. Its IUPAC name is (7S,10R,13R)-N-[(2S)-5-(1-aminoethylideneamino)-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-10-(1H-indol-3-ylmethyl)-9,12-dioxo-13-(2-oxopropyl)-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),15,18-triene-7-carboxamide.

Molecular Properties

• Compound Name: (7S,10R,13R)-N-[(2S)-5-(1-aminoethylideneamino)-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-10-(1H-indol-3-ylmethyl)-9,12-dioxo-13-(2-oxopropyl)-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),15,18-triene-7-carboxamide
• PubChem CID: 167650414
• Molecular Formula: C43H49N7O6S
• Molecular Weight: 791.98 g/mol
• Exact Mass: 791.35
• IUPAC Name: (7S,10R,13R)-N-[(2S)-5-(1-aminoethylideneamino)-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-10-(1H-indol-3-ylmethyl)-9,12-dioxo-13-(2-oxopropyl)-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),15,18-triene-7-carboxamide
• SMILES: CC(=O)C[C@H]1Cc2ccc(cc2)OCCCC[C@@H](C(=O)N[C@@H](CCC/N=C(\C)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
• InChI: InChI=1S/C43H49N7O6S/c1-26(51)22-29-23-28-16-18-31(19-17-28)56-21-8-7-13-36(48-42(55)37(49-40(29)53)24-30-25-46-33-11-4-3-10-32(30)33)41(54)47-35(14-9-20-45-27(2)44)39(52)43-50-34-12-5-6-15-38(34)57-43/h3-6,10-12,15-19,25,29,35-37,46H,7-9,13-14,20-24H2,1-2H3,(H2,44,45)(H,47,54)(H,48,55)(H,49,53)/t29-,35-,36-,37+/m0/s1
• InChIKey: DQEFDAJHJJWPPL-YIUSGXDDSA-N
• XLogP: 5.22
• TPSA: 197.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.98
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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 (7S,10R,13R)-N-[(2S)-5-(1-aminoethylideneamino)-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-10-(1H-indol-3-ylmethyl)-9,12-dioxo-13-(2-oxopropyl)-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),15,18-triene-7-carboxamide?

The IUPAC name of (7S,10R,13R)-N-[(2S)-5-(1-aminoethylideneamino)-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-10-(1H-indol-3-ylmethyl)-9,12-dioxo-13-(2-oxopropyl)-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),15,18-triene-7-carboxamide (CID 167650414) is (7S,10R,13R)-N-[(2S)-5-(1-aminoethylideneamino)-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-10-(1H-indol-3-ylmethyl)-9,12-dioxo-13-(2-oxopropyl)-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),15,18-triene-7-carboxamide.

What is the SMILES notation for (7S,10R,13R)-N-[(2S)-5-(1-aminoethylideneamino)-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-10-(1H-indol-3-ylmethyl)-9,12-dioxo-13-(2-oxopropyl)-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),15,18-triene-7-carboxamide?

The canonical SMILES for (7S,10R,13R)-N-[(2S)-5-(1-aminoethylideneamino)-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-10-(1H-indol-3-ylmethyl)-9,12-dioxo-13-(2-oxopropyl)-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),15,18-triene-7-carboxamide is CC(=O)C[C@H]1Cc2ccc(cc2)OCCCC[C@@H](C(=O)N[C@@H](CCC/N=C(\C)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O.

What is the InChIKey of (7S,10R,13R)-N-[(2S)-5-(1-aminoethylideneamino)-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-10-(1H-indol-3-ylmethyl)-9,12-dioxo-13-(2-oxopropyl)-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),15,18-triene-7-carboxamide?

The InChIKey is DQEFDAJHJJWPPL-YIUSGXDDSA-N. The full InChI is InChI=1S/C43H49N7O6S/c1-26(51)22-29-23-28-16-18-31(19-17-28)56-21-8-7-13-36(48-42(55)37(49-40(29)53)24-30-25-46-33-11-4-3-10-32(30)33)41(54)47-35(14-9-20-45-27(2)44)39(52)43-50-34-12-5-6-15-38(34)57-43/h3-6,10-12,15-19,25,29,35-37,46H,7-9,13-14,20-24H2,1-2H3,(H2,44,45)(H,47,54)(H,48,55)(H,49,53)/t29-,35-,36-,37+/m0/s1.

What are the key properties of (7S,10R,13R)-N-[(2S)-5-(1-aminoethylideneamino)-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-10-(1H-indol-3-ylmethyl)-9,12-dioxo-13-(2-oxopropyl)-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),15,18-triene-7-carboxamide?

(7S,10R,13R)-N-[(2S)-5-(1-aminoethylideneamino)-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-10-(1H-indol-3-ylmethyl)-9,12-dioxo-13-(2-oxopropyl)-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),15,18-triene-7-carboxamide has a molecular weight of 791.98 g/mol, XLogP of 5.22, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,10R,13R)-N-[(2S)-5-(1-aminoethylideneamino)-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-10-(1H-indol-3-ylmethyl)-9,12-dioxo-13-(2-oxopropyl)-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),15,18-triene-7-carboxamide is sourced from PubChem (CID 167650414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).