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

C34H43N9O7S — CID 155436636

IUPAC(3S,6S,14S)-6-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-[(4-hydroxyphenyl)methyl]-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](Cc2ccc(O)cc2)NC1=O
InChIInChI=1S/C34H43N9O7S/c1-19(44)39-26-18-28(46)37-15-5-4-8-24(41-31(49)25(42-32(26)50)17-20-11-13-21(45)14-12-20)30(48)40-23(9-6-16-38-34(35)36)29(47)33-43-22-7-2-3-10-27(22)51-33/h2-3,7,10-14,23-26,45H,4-6,8-9,15-18H2,1H3,(H,37,46)(H,39,44)(H,40,48)(H,41,49)(H,42,50)(H4,35,36,38)/t23-,24-,25-,26-/m0/s1
InChIKeyUPDFOAXKIVEQLH-CQJMVLFOSA-N
MW721.84 g/mol
LogP0.13
Rot. Bonds11

About (3S,6S,14S)-6-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-[(4-hydroxyphenyl)methyl]-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-[(4-hydroxyphenyl)methyl]-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide (PubChem CID 155436636) has the molecular formula C34H43N9O7S and a molecular weight of 721.84 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-[(4-hydroxyphenyl)methyl]-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-[(4-hydroxyphenyl)methyl]-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide
PubChem CID155436636
Molecular FormulaC34H43N9O7S
Molecular Weight721.84 g/mol
Exact Mass721.30
IUPAC Name(3S,6S,14S)-6-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-[(4-hydroxyphenyl)methyl]-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](Cc2ccc(O)cc2)NC1=O
InChIInChI=1S/C34H43N9O7S/c1-19(44)39-26-18-28(46)37-15-5-4-8-24(41-31(49)25(42-32(26)50)17-20-11-13-21(45)14-12-20)30(48)40-23(9-6-16-38-34(35)36)29(47)33-43-22-7-2-3-10-27(22)51-33/h2-3,7,10-14,23-26,45H,4-6,8-9,15-18H2,1H3,(H,37,46)(H,39,44)(H,40,48)(H,41,49)(H,42,50)(H4,35,36,38)/t23-,24-,25-,26-/m0/s1
InChIKeyUPDFOAXKIVEQLH-CQJMVLFOSA-N
XLogP0.13
TPSA260.09 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.84
LogP ≤ 50.13
H-Bond Donors ≤ 58
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'}

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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-[(4-hydroxyphenyl)methyl]-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-[(4-hydroxyphenyl)methyl]-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide (CID 155436636) is (3S,6S,14S)-6-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-[(4-hydroxyphenyl)methyl]-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-[(4-hydroxyphenyl)methyl]-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-[(4-hydroxyphenyl)methyl]-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](Cc2ccc(O)cc2)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-[(4-hydroxyphenyl)methyl]-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide?
The InChIKey is UPDFOAXKIVEQLH-CQJMVLFOSA-N. The full InChI is InChI=1S/C34H43N9O7S/c1-19(44)39-26-18-28(46)37-15-5-4-8-24(41-31(49)25(42-32(26)50)17-20-11-13-21(45)14-12-20)30(48)40-23(9-6-16-38-34(35)36)29(47)33-43-22-7-2-3-10-27(22)51-33/h2-3,7,10-14,23-26,45H,4-6,8-9,15-18H2,1H3,(H,37,46)(H,39,44)(H,40,48)(H,41,49)(H,42,50)(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-[(4-hydroxyphenyl)methyl]-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-[(4-hydroxyphenyl)methyl]-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide has a molecular weight of 721.84 g/mol, XLogP of 0.13, 11 rotatable bonds, 8 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-[(4-hydroxyphenyl)methyl]-2,5,8-trioxo-1,4,9-triazacyclotetradecane-14-carboxamide is sourced from PubChem (CID 155436636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).