(2S,5S,14S)-14-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(2-methylpropyl)-3,8,15-trioxo-1,4,9-triazacyclopentadecane-5-carboxamide

C32H47N9O6S — CID 155436688

IUPAC(2S,5S,14S)-14-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(2-methylpropyl)-3,8,15-trioxo-1,4,9-triazacyclopentadecane-5-carboxamide
SMILESCC(=O)N[C@H]1CCCCNC(=O)CC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@H](CC(C)C)NC1=O
InChIInChI=1S/C32H47N9O6S/c1-18(2)17-24-30(47)39-23(13-14-26(43)35-15-7-6-10-22(28(45)40-24)37-19(3)42)29(46)38-21(11-8-16-36-32(33)34)27(44)31-41-20-9-4-5-12-25(20)48-31/h4-5,9,12,18,21-24H,6-8,10-11,13-17H2,1-3H3,(H,35,43)(H,37,42)(H,38,46)(H,39,47)(H,40,45)(H4,33,34,36)/t21-,22-,23-,24-/m0/s1
InChIKeyLOJOAZJDEFCKLF-ZJZGAYNASA-N
MW685.85 g/mol
LogP0.62
Rot. Bonds11

About (2S,5S,14S)-14-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(2-methylpropyl)-3,8,15-trioxo-1,4,9-triazacyclopentadecane-5-carboxamide

(2S,5S,14S)-14-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(2-methylpropyl)-3,8,15-trioxo-1,4,9-triazacyclopentadecane-5-carboxamide (PubChem CID 155436688) has the molecular formula C32H47N9O6S and a molecular weight of 685.85 g/mol. Its IUPAC name is (2S,5S,14S)-14-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(2-methylpropyl)-3,8,15-trioxo-1,4,9-triazacyclopentadecane-5-carboxamide.

Molecular Properties

Compound Name(2S,5S,14S)-14-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(2-methylpropyl)-3,8,15-trioxo-1,4,9-triazacyclopentadecane-5-carboxamide
PubChem CID155436688
Molecular FormulaC32H47N9O6S
Molecular Weight685.85 g/mol
Exact Mass685.34
IUPAC Name(2S,5S,14S)-14-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(2-methylpropyl)-3,8,15-trioxo-1,4,9-triazacyclopentadecane-5-carboxamide
SMILESCC(=O)N[C@H]1CCCCNC(=O)CC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@H](CC(C)C)NC1=O
InChIInChI=1S/C32H47N9O6S/c1-18(2)17-24-30(47)39-23(13-14-26(43)35-15-7-6-10-22(28(45)40-24)37-19(3)42)29(46)38-21(11-8-16-36-32(33)34)27(44)31-41-20-9-4-5-12-25(20)48-31/h4-5,9,12,18,21-24H,6-8,10-11,13-17H2,1-3H3,(H,35,43)(H,37,42)(H,38,46)(H,39,47)(H,40,45)(H4,33,34,36)/t21-,22-,23-,24-/m0/s1
InChIKeyLOJOAZJDEFCKLF-ZJZGAYNASA-N
XLogP0.62
TPSA239.86 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.85
LogP ≤ 50.62
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 (2S,5S,14S)-14-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(2-methylpropyl)-3,8,15-trioxo-1,4,9-triazacyclopentadecane-5-carboxamide?
The IUPAC name of (2S,5S,14S)-14-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(2-methylpropyl)-3,8,15-trioxo-1,4,9-triazacyclopentadecane-5-carboxamide (CID 155436688) is (2S,5S,14S)-14-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(2-methylpropyl)-3,8,15-trioxo-1,4,9-triazacyclopentadecane-5-carboxamide.
What is the SMILES notation for (2S,5S,14S)-14-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(2-methylpropyl)-3,8,15-trioxo-1,4,9-triazacyclopentadecane-5-carboxamide?
The canonical SMILES for (2S,5S,14S)-14-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(2-methylpropyl)-3,8,15-trioxo-1,4,9-triazacyclopentadecane-5-carboxamide is CC(=O)N[C@H]1CCCCNC(=O)CC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@H](CC(C)C)NC1=O.
What is the InChIKey of (2S,5S,14S)-14-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(2-methylpropyl)-3,8,15-trioxo-1,4,9-triazacyclopentadecane-5-carboxamide?
The InChIKey is LOJOAZJDEFCKLF-ZJZGAYNASA-N. The full InChI is InChI=1S/C32H47N9O6S/c1-18(2)17-24-30(47)39-23(13-14-26(43)35-15-7-6-10-22(28(45)40-24)37-19(3)42)29(46)38-21(11-8-16-36-32(33)34)27(44)31-41-20-9-4-5-12-25(20)48-31/h4-5,9,12,18,21-24H,6-8,10-11,13-17H2,1-3H3,(H,35,43)(H,37,42)(H,38,46)(H,39,47)(H,40,45)(H4,33,34,36)/t21-,22-,23-,24-/m0/s1.
What are the key properties of (2S,5S,14S)-14-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(2-methylpropyl)-3,8,15-trioxo-1,4,9-triazacyclopentadecane-5-carboxamide?
(2S,5S,14S)-14-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(2-methylpropyl)-3,8,15-trioxo-1,4,9-triazacyclopentadecane-5-carboxamide has a molecular weight of 685.85 g/mol, XLogP of 0.62, 11 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,14S)-14-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(2-methylpropyl)-3,8,15-trioxo-1,4,9-triazacyclopentadecane-5-carboxamide is sourced from PubChem (CID 155436688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).