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

C41H47N9O6S — CID 155450129

IUPAC(7S,10R,13S)-13-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-10-(1H-indol-3-ylmethyl)-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),15,18-triene-7-carboxamide
SMILESCC(=O)N[C@H]1Cc2ccc(cc2)OCCCC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIInChI=1S/C41H47N9O6S/c1-24(51)46-33-21-25-15-17-27(18-16-25)56-20-7-6-12-32(48-39(55)34(49-38(33)54)22-26-23-45-29-10-3-2-9-28(26)29)37(53)47-31(13-8-19-44-41(42)43)36(52)40-50-30-11-4-5-14-35(30)57-40/h2-5,9-11,14-18,23,31-34,45H,6-8,12-13,19-22H2,1H3,(H,46,51)(H,47,53)(H,48,55)(H,49,54)(H4,42,43,44)/t31-,32-,33-,34+/m0/s1
InChIKeyAIAPZNJOJFJSQR-GZXHTMMISA-N
MW793.95 g/mol
LogP3.02
Rot. Bonds11

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

(7S,10R,13S)-13-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-10-(1H-indol-3-ylmethyl)-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),15,18-triene-7-carboxamide (PubChem CID 155450129) has the molecular formula C41H47N9O6S and a molecular weight of 793.95 g/mol. Its IUPAC name is (7S,10R,13S)-13-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-10-(1H-indol-3-ylmethyl)-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),15,18-triene-7-carboxamide.

Molecular Properties

Compound Name(7S,10R,13S)-13-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-10-(1H-indol-3-ylmethyl)-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),15,18-triene-7-carboxamide
PubChem CID155450129
Molecular FormulaC41H47N9O6S
Molecular Weight793.95 g/mol
Exact Mass793.34
IUPAC Name(7S,10R,13S)-13-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-10-(1H-indol-3-ylmethyl)-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),15,18-triene-7-carboxamide
SMILESCC(=O)N[C@H]1Cc2ccc(cc2)OCCCC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIInChI=1S/C41H47N9O6S/c1-24(51)46-33-21-25-15-17-27(18-16-25)56-20-7-6-12-32(48-39(55)34(49-38(33)54)22-26-23-45-29-10-3-2-9-28(26)29)37(53)47-31(13-8-19-44-41(42)43)36(52)40-50-30-11-4-5-14-35(30)57-40/h2-5,9-11,14-18,23,31-34,45H,6-8,12-13,19-22H2,1H3,(H,46,51)(H,47,53)(H,48,55)(H,49,54)(H4,42,43,44)/t31-,32-,33-,34+/m0/s1
InChIKeyAIAPZNJOJFJSQR-GZXHTMMISA-N
XLogP3.02
TPSA235.78 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.95
LogP ≤ 53.02
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

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'}

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

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Frequently Asked Questions

What is the IUPAC name of (7S,10R,13S)-13-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-10-(1H-indol-3-ylmethyl)-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),15,18-triene-7-carboxamide?
The IUPAC name of (7S,10R,13S)-13-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-10-(1H-indol-3-ylmethyl)-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),15,18-triene-7-carboxamide (CID 155450129) is (7S,10R,13S)-13-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-10-(1H-indol-3-ylmethyl)-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),15,18-triene-7-carboxamide.
What is the SMILES notation for (7S,10R,13S)-13-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-10-(1H-indol-3-ylmethyl)-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),15,18-triene-7-carboxamide?
The canonical SMILES for (7S,10R,13S)-13-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-10-(1H-indol-3-ylmethyl)-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),15,18-triene-7-carboxamide is CC(=O)N[C@H]1Cc2ccc(cc2)OCCCC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O.
What is the InChIKey of (7S,10R,13S)-13-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-10-(1H-indol-3-ylmethyl)-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),15,18-triene-7-carboxamide?
The InChIKey is AIAPZNJOJFJSQR-GZXHTMMISA-N. The full InChI is InChI=1S/C41H47N9O6S/c1-24(51)46-33-21-25-15-17-27(18-16-25)56-20-7-6-12-32(48-39(55)34(49-38(33)54)22-26-23-45-29-10-3-2-9-28(26)29)37(53)47-31(13-8-19-44-41(42)43)36(52)40-50-30-11-4-5-14-35(30)57-40/h2-5,9-11,14-18,23,31-34,45H,6-8,12-13,19-22H2,1H3,(H,46,51)(H,47,53)(H,48,55)(H,49,54)(H4,42,43,44)/t31-,32-,33-,34+/m0/s1.
What are the key properties of (7S,10R,13S)-13-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-10-(1H-indol-3-ylmethyl)-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),15,18-triene-7-carboxamide?
(7S,10R,13S)-13-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-10-(1H-indol-3-ylmethyl)-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),15,18-triene-7-carboxamide has a molecular weight of 793.95 g/mol, XLogP of 3.02, 11 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,10R,13S)-13-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-10-(1H-indol-3-ylmethyl)-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),15,18-triene-7-carboxamide is sourced from PubChem (CID 155450129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).