(3S,6S,14S)-6-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-benzyl-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide

C34H43N9O6S — CID 155436583

IUPAC(3S,6S,14S)-6-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-benzyl-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide
SMILESCC(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C34H43N9O6S/c1-20(44)39-26-19-28(45)37-16-8-7-13-24(41-31(48)25(42-32(26)49)18-21-10-3-2-4-11-21)30(47)40-23(14-9-17-38-34(35)36)29(46)33-43-22-12-5-6-15-27(22)50-33/h2-6,10-12,15,23-26H,7-9,13-14,16-19H2,1H3,(H,37,45)(H,39,44)(H,40,47)(H,41,48)(H,42,49)(H4,35,36,38)/t23-,24-,25-,26-/m0/s1
InChIKeyGEHOIKOYROYGLS-CQJMVLFOSA-N
MW705.84 g/mol
LogP0.42
Rot. Bonds11

About (3S,6S,14S)-6-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-benzyl-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide

(3S,6S,14S)-6-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-benzyl-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide (PubChem CID 155436583) has the molecular formula C34H43N9O6S and a molecular weight of 705.84 g/mol. Its IUPAC name is (3S,6S,14S)-6-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-benzyl-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide.

Molecular Properties

Compound Name(3S,6S,14S)-6-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-benzyl-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide
PubChem CID155436583
Molecular FormulaC34H43N9O6S
Molecular Weight705.84 g/mol
Exact Mass705.31
IUPAC Name(3S,6S,14S)-6-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-benzyl-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide
SMILESCC(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C34H43N9O6S/c1-20(44)39-26-19-28(45)37-16-8-7-13-24(41-31(48)25(42-32(26)49)18-21-10-3-2-4-11-21)30(47)40-23(14-9-17-38-34(35)36)29(46)33-43-22-12-5-6-15-27(22)50-33/h2-6,10-12,15,23-26H,7-9,13-14,16-19H2,1H3,(H,37,45)(H,39,44)(H,40,47)(H,41,48)(H,42,49)(H4,35,36,38)/t23-,24-,25-,26-/m0/s1
InChIKeyGEHOIKOYROYGLS-CQJMVLFOSA-N
XLogP0.42
TPSA239.86 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.84
LogP ≤ 50.42
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'}

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,14S)-6-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-benzyl-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide?
The IUPAC name of (3S,6S,14S)-6-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-benzyl-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide (CID 155436583) is (3S,6S,14S)-6-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-benzyl-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide.
What is the SMILES notation for (3S,6S,14S)-6-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-benzyl-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide?
The canonical SMILES for (3S,6S,14S)-6-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-benzyl-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide is CC(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@H](Cc2ccccc2)NC1=O.
What is the InChIKey of (3S,6S,14S)-6-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-benzyl-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide?
The InChIKey is GEHOIKOYROYGLS-CQJMVLFOSA-N. The full InChI is InChI=1S/C34H43N9O6S/c1-20(44)39-26-19-28(45)37-16-8-7-13-24(41-31(48)25(42-32(26)49)18-21-10-3-2-4-11-21)30(47)40-23(14-9-17-38-34(35)36)29(46)33-43-22-12-5-6-15-27(22)50-33/h2-6,10-12,15,23-26H,7-9,13-14,16-19H2,1H3,(H,37,45)(H,39,44)(H,40,47)(H,41,48)(H,42,49)(H4,35,36,38)/t23-,24-,25-,26-/m0/s1.
What are the key properties of (3S,6S,14S)-6-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-benzyl-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide?
(3S,6S,14S)-6-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-benzyl-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide has a molecular weight of 705.84 g/mol, XLogP of 0.42, 11 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,14S)-6-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-benzyl-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide is sourced from PubChem (CID 155436583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).