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

C30H43N9O6S — CID 155436535

IUPAC(3S,6S,14S)-6-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2,5,8-trioxo-3-propan-2-yl-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](C(C)C)NC1=O
InChIInChI=1S/C30H43N9O6S/c1-16(2)24-28(45)37-20(10-6-7-13-33-23(41)15-21(27(44)39-24)35-17(3)40)26(43)36-19(11-8-14-34-30(31)32)25(42)29-38-18-9-4-5-12-22(18)46-29/h4-5,9,12,16,19-21,24H,6-8,10-11,13-15H2,1-3H3,(H,33,41)(H,35,40)(H,36,43)(H,37,45)(H,39,44)(H4,31,32,34)/t19-,20-,21-,24-/m0/s1
InChIKeyWKJNTWXQNNBXRN-CIEVZJJWSA-N
MW657.80 g/mol
LogP-0.16
Rot. Bonds10

About (3S,6S,14S)-6-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2,5,8-trioxo-3-propan-2-yl-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]-2,5,8-trioxo-3-propan-2-yl-1,4,9-triazacyclotetradecane-14-carboxamide (PubChem CID 155436535) has the molecular formula C30H43N9O6S and a molecular weight of 657.80 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]-2,5,8-trioxo-3-propan-2-yl-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]-2,5,8-trioxo-3-propan-2-yl-1,4,9-triazacyclotetradecane-14-carboxamide
PubChem CID155436535
Molecular FormulaC30H43N9O6S
Molecular Weight657.80 g/mol
Exact Mass657.31
IUPAC Name(3S,6S,14S)-6-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2,5,8-trioxo-3-propan-2-yl-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](C(C)C)NC1=O
InChIInChI=1S/C30H43N9O6S/c1-16(2)24-28(45)37-20(10-6-7-13-33-23(41)15-21(27(44)39-24)35-17(3)40)26(43)36-19(11-8-14-34-30(31)32)25(42)29-38-18-9-4-5-12-22(18)46-29/h4-5,9,12,16,19-21,24H,6-8,10-11,13-15H2,1-3H3,(H,33,41)(H,35,40)(H,36,43)(H,37,45)(H,39,44)(H4,31,32,34)/t19-,20-,21-,24-/m0/s1
InChIKeyWKJNTWXQNNBXRN-CIEVZJJWSA-N
XLogP-0.16
TPSA239.86 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.80
LogP ≤ 5-0.16
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]-2,5,8-trioxo-3-propan-2-yl-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]-2,5,8-trioxo-3-propan-2-yl-1,4,9-triazacyclotetradecane-14-carboxamide (CID 155436535) is (3S,6S,14S)-6-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2,5,8-trioxo-3-propan-2-yl-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]-2,5,8-trioxo-3-propan-2-yl-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]-2,5,8-trioxo-3-propan-2-yl-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](C(C)C)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]-2,5,8-trioxo-3-propan-2-yl-1,4,9-triazacyclotetradecane-14-carboxamide?
The InChIKey is WKJNTWXQNNBXRN-CIEVZJJWSA-N. The full InChI is InChI=1S/C30H43N9O6S/c1-16(2)24-28(45)37-20(10-6-7-13-33-23(41)15-21(27(44)39-24)35-17(3)40)26(43)36-19(11-8-14-34-30(31)32)25(42)29-38-18-9-4-5-12-22(18)46-29/h4-5,9,12,16,19-21,24H,6-8,10-11,13-15H2,1-3H3,(H,33,41)(H,35,40)(H,36,43)(H,37,45)(H,39,44)(H4,31,32,34)/t19-,20-,21-,24-/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]-2,5,8-trioxo-3-propan-2-yl-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]-2,5,8-trioxo-3-propan-2-yl-1,4,9-triazacyclotetradecane-14-carboxamide has a molecular weight of 657.80 g/mol, XLogP of -0.16, 10 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]-2,5,8-trioxo-3-propan-2-yl-1,4,9-triazacyclotetradecane-14-carboxamide is sourced from PubChem (CID 155436535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).