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

C32H48N12O6S — CID 155436533

IUPAC(2S,5S,14S)-14-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[3-(diaminomethylideneamino)propyl]-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](CCCN=C(N)N)NC1=O
InChIInChI=1S/C32H48N12O6S/c1-18(45)40-21-9-4-5-15-37-25(46)14-13-23(43-28(49)22(42-27(21)48)11-7-17-39-32(35)36)29(50)41-20(10-6-16-38-31(33)34)26(47)30-44-19-8-2-3-12-24(19)51-30/h2-3,8,12,20-23H,4-7,9-11,13-17H2,1H3,(H,37,46)(H,40,45)(H,41,50)(H,42,48)(H,43,49)(H4,33,34,38)(H4,35,36,39)/t20-,21-,22-,23-/m0/s1
InChIKeyZHIKDBGWXAAPBG-MLCQCVOFSA-N
MW728.88 g/mol
LogP-1.37
Rot. Bonds13

About (2S,5S,14S)-14-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[3-(diaminomethylideneamino)propyl]-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-[3-(diaminomethylideneamino)propyl]-3,8,15-trioxo-1,4,9-triazacyclopentadecane-5-carboxamide (PubChem CID 155436533) has the molecular formula C32H48N12O6S and a molecular weight of 728.88 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-[3-(diaminomethylideneamino)propyl]-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-[3-(diaminomethylideneamino)propyl]-3,8,15-trioxo-1,4,9-triazacyclopentadecane-5-carboxamide
PubChem CID155436533
Molecular FormulaC32H48N12O6S
Molecular Weight728.88 g/mol
Exact Mass728.35
IUPAC Name(2S,5S,14S)-14-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[3-(diaminomethylideneamino)propyl]-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](CCCN=C(N)N)NC1=O
InChIInChI=1S/C32H48N12O6S/c1-18(45)40-21-9-4-5-15-37-25(46)14-13-23(43-28(49)22(42-27(21)48)11-7-17-39-32(35)36)29(50)41-20(10-6-16-38-31(33)34)26(47)30-44-19-8-2-3-12-24(19)51-30/h2-3,8,12,20-23H,4-7,9-11,13-17H2,1H3,(H,37,46)(H,40,45)(H,41,50)(H,42,48)(H,43,49)(H4,33,34,38)(H4,35,36,39)/t20-,21-,22-,23-/m0/s1
InChIKeyZHIKDBGWXAAPBG-MLCQCVOFSA-N
XLogP-1.37
TPSA304.26 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.88
LogP ≤ 5-1.37
H-Bond Donors ≤ 59
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 (2S,5S,14S)-14-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[3-(diaminomethylideneamino)propyl]-3,8,15-trioxo-1,4,9-triazacyclopentadecane-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[3-(diaminomethylideneamino)propyl]-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-[3-(diaminomethylideneamino)propyl]-3,8,15-trioxo-1,4,9-triazacyclopentadecane-5-carboxamide (CID 155436533) is (2S,5S,14S)-14-acetamido-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[3-(diaminomethylideneamino)propyl]-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-[3-(diaminomethylideneamino)propyl]-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-[3-(diaminomethylideneamino)propyl]-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](CCCN=C(N)N)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-[3-(diaminomethylideneamino)propyl]-3,8,15-trioxo-1,4,9-triazacyclopentadecane-5-carboxamide?
The InChIKey is ZHIKDBGWXAAPBG-MLCQCVOFSA-N. The full InChI is InChI=1S/C32H48N12O6S/c1-18(45)40-21-9-4-5-15-37-25(46)14-13-23(43-28(49)22(42-27(21)48)11-7-17-39-32(35)36)29(50)41-20(10-6-16-38-31(33)34)26(47)30-44-19-8-2-3-12-24(19)51-30/h2-3,8,12,20-23H,4-7,9-11,13-17H2,1H3,(H,37,46)(H,40,45)(H,41,50)(H,42,48)(H,43,49)(H4,33,34,38)(H4,35,36,39)/t20-,21-,22-,23-/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-[3-(diaminomethylideneamino)propyl]-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-[3-(diaminomethylideneamino)propyl]-3,8,15-trioxo-1,4,9-triazacyclopentadecane-5-carboxamide has a molecular weight of 728.88 g/mol, XLogP of -1.37, 13 rotatable bonds, 9 hydrogen bond donors, and 10 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-[3-(diaminomethylideneamino)propyl]-3,8,15-trioxo-1,4,9-triazacyclopentadecane-5-carboxamide is sourced from PubChem (CID 155436533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).