(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

C26H26N6O6 — CID 172989553

IUPAC(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
SMILESNC(=O)N/N=C/[C@H](CC(=O)O)NC(=O)[C@@H]1Cc2cccc3c2N1C(=O)C1(NC(=O)c2ccccc2)C[C@H]1C3
InChIInChI=1S/C26H26N6O6/c27-25(38)31-28-13-18(11-20(33)34)29-23(36)19-10-16-8-4-7-15-9-17-12-26(17,24(37)32(19)21(15)16)30-22(35)14-5-2-1-3-6-14/h1-8,13,17-19H,9-12H2,(H,29,36)(H,30,35)(H,33,34)(H3,27,31,38)/b28-13+/t17-,18+,19+,26?/m1/s1
InChIKeyCIQCUQJPRKASHJ-PJJXXNQRSA-N
MW518.53 g/mol
LogP0.30
Rot. Bonds8

About (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

(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 (PubChem CID 172989553) has the molecular formula C26H26N6O6 and a molecular weight of 518.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID172989553
Molecular FormulaC26H26N6O6
Molecular Weight518.53 g/mol
Exact Mass518.19
IUPAC Name(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
SMILESNC(=O)N/N=C/[C@H](CC(=O)O)NC(=O)[C@@H]1Cc2cccc3c2N1C(=O)C1(NC(=O)c2ccccc2)C[C@H]1C3
InChIInChI=1S/C26H26N6O6/c27-25(38)31-28-13-18(11-20(33)34)29-23(36)19-10-16-8-4-7-15-9-17-12-26(17,24(37)32(19)21(15)16)30-22(35)14-5-2-1-3-6-14/h1-8,13,17-19H,9-12H2,(H,29,36)(H,30,35)(H,33,34)(H3,27,31,38)/b28-13+/t17-,18+,19+,26?/m1/s1
InChIKeyCIQCUQJPRKASHJ-PJJXXNQRSA-N
XLogP0.30
TPSA183.29 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.53
LogP ≤ 50.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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
(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
(4E)-3-[[1-[(2S)-2-acetamidopropanoyl]-7-ethyl-2,3-dihydroindole-2-carbonyl]amino]-4-(carbamoylhydrazinylidene)butanoic acid
CID 142168060
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
(3S,4E)-3-[(3-benzamido-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carbonyl)amino]-4-(carbamoylhydrazinylidene)butanoic acid
CID 59901749
3-[(2-benzamido-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl)amino]-4-[(2,6-dichlorophenyl)methoxyimino]butanoic acid
CID 74007864
(2S,11S)-11-[[(2S)-2-benzamido-3-hydroxypropanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
CID 155326158
N-[(3S)-5-[2-[[(1Z,2S)-1-(carbamoylhydrazinylidene)-4-oxopentan-2-yl]amino]-2-oxoethyl]-1-[2-(methylamino)acetyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]naphthalene-1-carboxamide
CID 91428251
(2S,11S)-11-[[(2S)-2-benzamido-3-methylbutanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
CID 155326135
(2S,11S)-11-[[(2S)-2-benzamido-4-methylpentanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
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(2S)-1-(3-benzamidobutanoyl)-2,3-dihydroindole-2-carboxamide
CID 47087166
(3S)-3-[[(4S)-7-benzamido-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid
CID 59120988

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is NC(=O)N/N=C/[C@H](CC(=O)O)NC(=O)[C@@H]1Cc2cccc3c2N1C(=O)C1(NC(=O)c2ccccc2)C[C@H]1C3.
What is the InChIKey of (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?
The InChIKey is CIQCUQJPRKASHJ-PJJXXNQRSA-N. The full InChI is InChI=1S/C26H26N6O6/c27-25(38)31-28-13-18(11-20(33)34)29-23(36)19-10-16-8-4-7-15-9-17-12-26(17,24(37)32(19)21(15)16)30-22(35)14-5-2-1-3-6-14/h1-8,13,17-19H,9-12H2,(H,29,36)(H,30,35)(H,33,34)(H3,27,31,38)/b28-13+/t17-,18+,19+,26?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 518.53 g/mol, XLogP of 0.30, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 172989553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).