(3S)-3-acetamido-4-[[(2S)-2-[[(1E,2S)-1-(carbamoylhydrazinylidene)-3-carboxypropan-2-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-4-oxobutanoic acid

C24H29N7O9 — CID 172940666

IUPAC(3S)-3-acetamido-4-[[(2S)-2-[[(1E,2S)-1-(carbamoylhydrazinylidene)-3-carboxypropan-2-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-4-oxobutanoic acid
SMILESCC(=O)N[C@@H](CC(=O)O)C(=O)NC1CCc2cccc3c2N(C1=O)[C@H](C(=O)N[C@H](/C=N/NC(N)=O)CC(=O)O)C3
InChIInChI=1S/C24H29N7O9/c1-11(32)27-16(9-19(35)36)21(37)29-15-6-5-12-3-2-4-13-7-17(31(20(12)13)23(15)39)22(38)28-14(8-18(33)34)10-26-30-24(25)40/h2-4,10,14-17H,5-9H2,1H3,(H,27,32)(H,28,38)(H,29,37)(H,33,34)(H,35,36)(H3,25,30,40)/b26-10+/t14-,15?,16-,17-/m0/s1
InChIKeyJZOPHSZCUOGRTH-BDIZKIELSA-N
MW559.54 g/mol
LogP-2.03
Rot. Bonds11

About (3S)-3-acetamido-4-[[(2S)-2-[[(1E,2S)-1-(carbamoylhydrazinylidene)-3-carboxypropan-2-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-4-oxobutanoic acid

(3S)-3-acetamido-4-[[(2S)-2-[[(1E,2S)-1-(carbamoylhydrazinylidene)-3-carboxypropan-2-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-4-oxobutanoic acid (PubChem CID 172940666) has the molecular formula C24H29N7O9 and a molecular weight of 559.54 g/mol. Its IUPAC name is (3S)-3-acetamido-4-[[(2S)-2-[[(1E,2S)-1-(carbamoylhydrazinylidene)-3-carboxypropan-2-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-acetamido-4-[[(2S)-2-[[(1E,2S)-1-(carbamoylhydrazinylidene)-3-carboxypropan-2-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-4-oxobutanoic acid
PubChem CID172940666
Molecular FormulaC24H29N7O9
Molecular Weight559.54 g/mol
Exact Mass559.20
IUPAC Name(3S)-3-acetamido-4-[[(2S)-2-[[(1E,2S)-1-(carbamoylhydrazinylidene)-3-carboxypropan-2-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-4-oxobutanoic acid
SMILESCC(=O)N[C@@H](CC(=O)O)C(=O)NC1CCc2cccc3c2N(C1=O)[C@H](C(=O)N[C@H](/C=N/NC(N)=O)CC(=O)O)C3
InChIInChI=1S/C24H29N7O9/c1-11(32)27-16(9-19(35)36)21(37)29-15-6-5-12-3-2-4-13-7-17(31(20(12)13)23(15)39)22(38)28-14(8-18(33)34)10-26-30-24(25)40/h2-4,10,14-17H,5-9H2,1H3,(H,27,32)(H,28,38)(H,29,37)(H,33,34)(H,35,36)(H3,25,30,40)/b26-10+/t14-,15?,16-,17-/m0/s1
InChIKeyJZOPHSZCUOGRTH-BDIZKIELSA-N
XLogP-2.03
TPSA249.69 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.54
LogP ≤ 5-2.03
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3S)-3-acetamido-4-[[(2S)-2-[[(1E,2S)-1-(carbamoylhydrazinylidene)-3-carboxypropan-2-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-4-oxobutanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

(2S,11S)-11-benzamido-N-[(1Z,2S)-1-(carbamoylhydrazinylidene)butan-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
CID 90988871
tert-butyl (3R,4E)-4-(carbamoylhydrazinylidene)-3-[[(2S,11S)-12-oxo-11-(phenylmethoxycarbonylamino)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]butanoate
CID 10167436
(4E)-3-[[1-[(2S)-2-acetamidopropanoyl]-7-ethyl-2,3-dihydroindole-2-carbonyl]amino]-4-(carbamoylhydrazinylidene)butanoic acid
CID 142168060
methyl (2R)-2-[[(2S,11S)-11-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]propanoate
CID 139416868
(3S,4E)-3-[[(2S,10R)-12-benzamido-13-oxo-1-azatetracyclo[6.5.1.04,14.010,12]tetradeca-4,6,8(14)-triene-2-carbonyl]amino]-4-(carbamoylhydrazinylidene)butanoic acid
CID 172989553
(2S,11S)-11-[[(2S)-2-acetamido-3-(4-fluorophenyl)propanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
CID 155326184
(3R)-3-(aminomethyl)-4-[[(2S,11S)-2-[[(3S)-2-hydroxy-5-oxooxolan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-4-oxobutanoic acid
CID 59939322
(2S,11S)-11-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-methylamino]-2-phenylacetyl]amino]-N-[(2S)-1-[(1-amino-1-oxopropan-2-yl)-methylamino]-3-hydroxy-1-oxopropan-2-yl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
CID 90662835
(2S,11S)-11-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-12-oxo-N-(pyrimidin-5-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
CID 10128179
(2S,11S)-11-[[(2S)-2-acetamido-2-cyclopentylacetyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
CID 57384583
(2S,11S)-11-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-N-(1H-imidazol-5-ylmethyl)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
CID 10127999
(2S)-11-[[(2S)-3-cyclohexyl-2-sulfanylpropanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid
CID 22874525

Frequently Asked Questions

What is the IUPAC name of (3S)-3-acetamido-4-[[(2S)-2-[[(1E,2S)-1-(carbamoylhydrazinylidene)-3-carboxypropan-2-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-acetamido-4-[[(2S)-2-[[(1E,2S)-1-(carbamoylhydrazinylidene)-3-carboxypropan-2-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-4-oxobutanoic acid (CID 172940666) is (3S)-3-acetamido-4-[[(2S)-2-[[(1E,2S)-1-(carbamoylhydrazinylidene)-3-carboxypropan-2-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-acetamido-4-[[(2S)-2-[[(1E,2S)-1-(carbamoylhydrazinylidene)-3-carboxypropan-2-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-acetamido-4-[[(2S)-2-[[(1E,2S)-1-(carbamoylhydrazinylidene)-3-carboxypropan-2-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-4-oxobutanoic acid is CC(=O)N[C@@H](CC(=O)O)C(=O)NC1CCc2cccc3c2N(C1=O)[C@H](C(=O)N[C@H](/C=N/NC(N)=O)CC(=O)O)C3.
What is the InChIKey of (3S)-3-acetamido-4-[[(2S)-2-[[(1E,2S)-1-(carbamoylhydrazinylidene)-3-carboxypropan-2-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-4-oxobutanoic acid?
The InChIKey is JZOPHSZCUOGRTH-BDIZKIELSA-N. The full InChI is InChI=1S/C24H29N7O9/c1-11(32)27-16(9-19(35)36)21(37)29-15-6-5-12-3-2-4-13-7-17(31(20(12)13)23(15)39)22(38)28-14(8-18(33)34)10-26-30-24(25)40/h2-4,10,14-17H,5-9H2,1H3,(H,27,32)(H,28,38)(H,29,37)(H,33,34)(H,35,36)(H3,25,30,40)/b26-10+/t14-,15?,16-,17-/m0/s1.
What are the key properties of (3S)-3-acetamido-4-[[(2S)-2-[[(1E,2S)-1-(carbamoylhydrazinylidene)-3-carboxypropan-2-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-4-oxobutanoic acid?
(3S)-3-acetamido-4-[[(2S)-2-[[(1E,2S)-1-(carbamoylhydrazinylidene)-3-carboxypropan-2-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-4-oxobutanoic acid has a molecular weight of 559.54 g/mol, XLogP of -2.03, 11 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-acetamido-4-[[(2S)-2-[[(1E,2S)-1-(carbamoylhydrazinylidene)-3-carboxypropan-2-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 172940666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).