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

C30H36N6O7 — CID 10167436

IUPACtert-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
SMILESCC(C)(C)OC(=O)C[C@H](/C=N/NC(N)=O)NC(=O)[C@@H]1Cc2cccc3c2N1C(=O)[C@@H](NC(=O)OCc1ccccc1)CC3
InChIInChI=1S/C30H36N6O7/c1-30(2,3)43-24(37)15-21(16-32-35-28(31)40)33-26(38)23-14-20-11-7-10-19-12-13-22(27(39)36(23)25(19)20)34-29(41)42-17-18-8-5-4-6-9-18/h4-11,16,21-23H,12-15,17H2,1-3H3,(H,33,38)(H,34,41)(H3,31,35,40)/b32-16+/t21-,22+,23+/m1/s1
InChIKeyUDQPQSYIKPHPHO-VRJNVMMKSA-N
MW592.65 g/mol
LogP2.06
Rot. Bonds9

About 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

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 (PubChem CID 10167436) has the molecular formula C30H36N6O7 and a molecular weight of 592.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID10167436
Molecular FormulaC30H36N6O7
Molecular Weight592.65 g/mol
Exact Mass592.26
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)C[C@H](/C=N/NC(N)=O)NC(=O)[C@@H]1Cc2cccc3c2N1C(=O)[C@@H](NC(=O)OCc1ccccc1)CC3
InChIInChI=1S/C30H36N6O7/c1-30(2,3)43-24(37)15-21(16-32-35-28(31)40)33-26(38)23-14-20-11-7-10-19-12-13-22(27(39)36(23)25(19)20)34-29(41)42-17-18-8-5-4-6-9-18/h4-11,16,21-23H,12-15,17H2,1-3H3,(H,33,38)(H,34,41)(H3,31,35,40)/b32-16+/t21-,22+,23+/m1/s1
InChIKeyUDQPQSYIKPHPHO-VRJNVMMKSA-N
XLogP2.06
TPSA181.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.65
LogP ≤ 52.06
H-Bond Donors ≤ 54
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 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 with MolForge

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Related Compounds

(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
(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
(4E)-4-(carbamoylhydrazinylidene)-3-[[7-methyl-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-2,3-dihydroindole-2-carbonyl]amino]butanoic acid;ethane
CID 142168049
(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
9H-fluoren-9-ylmethyl N-[2-(1-naphthalen-2-ylethylcarbamoyl)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate
CID 68762301
(2S,11S)-11-(9H-fluoren-9-ylmethoxycarbonylamino)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid;9H-fluoren-9-ylmethyl N-[(2S,11S)-2-acetyl-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate
CID 90719866
tert-butyl N-[(2S,11S)-2-[(5-amino-5-oxopentan-2-yl)carbamoyl]-6-bromo-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamate
CID 166747931
tert-butyl 2-[2-oxo-3-(phenylmethoxycarbonylamino)azepan-1-yl]acetate
CID 22946050
tert-butyl 2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)azepan-1-yl]acetate
CID 56630789
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
tert-butyl (3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 11290557
(3R)-3-[[(2S)-11-[[(2S)-2-[(2S)-butan-2-yl]-4,4-dimethylpentanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]-4-(2H-tetrazol-5-yl)butanoic acid
CID 159634360

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)C[C@H](/C=N/NC(N)=O)NC(=O)[C@@H]1Cc2cccc3c2N1C(=O)[C@@H](NC(=O)OCc1ccccc1)CC3.
What is the InChIKey of 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?
The InChIKey is UDQPQSYIKPHPHO-VRJNVMMKSA-N. The full InChI is InChI=1S/C30H36N6O7/c1-30(2,3)43-24(37)15-21(16-32-35-28(31)40)33-26(38)23-14-20-11-7-10-19-12-13-22(27(39)36(23)25(19)20)34-29(41)42-17-18-8-5-4-6-9-18/h4-11,16,21-23H,12-15,17H2,1-3H3,(H,33,38)(H,34,41)(H3,31,35,40)/b32-16+/t21-,22+,23+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 592.65 g/mol, XLogP of 2.06, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10167436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).