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

C30H43N9O6S2 — CID 155436551

IUPAC(3S,6S,14S)-6-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-(2-methylsulfanylethyl)-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide
SMILESCSCC[C@@H]1NC(=O)[C@@H](NC(C)=O)CC(=O)NCCCC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)c2nc3ccccc3s2)NC1=O
InChIInChI=1S/C30H43N9O6S2/c1-17(40)35-22-16-24(41)33-13-6-5-9-20(37-27(44)21(12-15-46-2)38-28(22)45)26(43)36-19(10-7-14-34-30(31)32)25(42)29-39-18-8-3-4-11-23(18)47-29/h3-4,8,11,19-22H,5-7,9-10,12-16H2,1-2H3,(H,33,41)(H,35,40)(H,36,43)(H,37,44)(H,38,45)(H4,31,32,34)/t19-,20-,21-,22-/m0/s1
InChIKeyNEDJZMSZNJMQAV-CMOCDZPBSA-N
MW689.87 g/mol
LogP-0.06
Rot. Bonds12

About (3S,6S,14S)-6-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-(2-methylsulfanylethyl)-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-(2-methylsulfanylethyl)-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide (PubChem CID 155436551) has the molecular formula C30H43N9O6S2 and a molecular weight of 689.87 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-(2-methylsulfanylethyl)-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-(2-methylsulfanylethyl)-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide
PubChem CID155436551
Molecular FormulaC30H43N9O6S2
Molecular Weight689.87 g/mol
Exact Mass689.28
IUPAC Name(3S,6S,14S)-6-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-(2-methylsulfanylethyl)-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide
SMILESCSCC[C@@H]1NC(=O)[C@@H](NC(C)=O)CC(=O)NCCCC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)c2nc3ccccc3s2)NC1=O
InChIInChI=1S/C30H43N9O6S2/c1-17(40)35-22-16-24(41)33-13-6-5-9-20(37-27(44)21(12-15-46-2)38-28(22)45)26(43)36-19(10-7-14-34-30(31)32)25(42)29-39-18-8-3-4-11-23(18)47-29/h3-4,8,11,19-22H,5-7,9-10,12-16H2,1-2H3,(H,33,41)(H,35,40)(H,36,43)(H,37,44)(H,38,45)(H4,31,32,34)/t19-,20-,21-,22-/m0/s1
InChIKeyNEDJZMSZNJMQAV-CMOCDZPBSA-N
XLogP-0.06
TPSA239.86 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.87
LogP ≤ 5-0.06
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

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

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Related Compounds

Rwj-56423
CID 5287596
(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
CID 9850077
Rwj-50353
CID 9872263
inhibitor 1 [Colombo et al., 2012]
CID 70689167
Ms-QFR-Kbt
CID 135169285
Rwj-51084
CID 5289320
1-[(4S)-4-amino-5-(1,3-benzothiazol-2-yl)-5-oxopentyl]guanidine
CID 46937165
(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]-1-[(2R)-3-(4-fluorophenyl)-2-(methylamino)propanoyl]pyrrolidine-2-carboxamide
CID 23646580
(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]-1-[(2R)-3-cyclohexyl-2-(methylamino)propanoyl]pyrrolidine-2-carboxamide
CID 23646582
(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-2-phenylacetyl]pyrrolidine-2-carboxamide
CID 23646588
(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]piperidine-2-carboxamide
CID 23646594
(2S)-N-[5-carbamimidamido-1-(6-fluoro-1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 23646610

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-(2-methylsulfanylethyl)-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-(2-methylsulfanylethyl)-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide (CID 155436551) is (3S,6S,14S)-6-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-(2-methylsulfanylethyl)-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-(2-methylsulfanylethyl)-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-(2-methylsulfanylethyl)-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide is CSCC[C@@H]1NC(=O)[C@@H](NC(C)=O)CC(=O)NCCCC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)c2nc3ccccc3s2)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-(2-methylsulfanylethyl)-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide?
The InChIKey is NEDJZMSZNJMQAV-CMOCDZPBSA-N. The full InChI is InChI=1S/C30H43N9O6S2/c1-17(40)35-22-16-24(41)33-13-6-5-9-20(37-27(44)21(12-15-46-2)38-28(22)45)26(43)36-19(10-7-14-34-30(31)32)25(42)29-39-18-8-3-4-11-23(18)47-29/h3-4,8,11,19-22H,5-7,9-10,12-16H2,1-2H3,(H,33,41)(H,35,40)(H,36,43)(H,37,44)(H,38,45)(H4,31,32,34)/t19-,20-,21-,22-/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-(2-methylsulfanylethyl)-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-(2-methylsulfanylethyl)-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide has a molecular weight of 689.87 g/mol, XLogP of -0.06, 12 rotatable bonds, 7 hydrogen bond donors, and 10 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-(2-methylsulfanylethyl)-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide is sourced from PubChem (CID 155436551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).